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Home> Encyclopedia > Hot Product Listed 4   > 4-Thiazolidinecarboxylicacid, 3-[[(2S)-5-oxo-2-pyrrolidinyl]carbonyl]-, (4R)-
121808-62-6 structure

4-Thiazolidinecarboxylicacid, 3-[[(2S)-5-oxo-2-pyrrolidinyl]carbonyl]-, (4R)-

Iupac Name:(4R)-3-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid
CAS No.:121808-62-6
EINECS(EC#): 2017-001-1
Molecular Weight:244.265
Molecular Formula:C9H12N2O4S (isomer)
Names and Identifiers
Synonyms

((R)-3-[(S)-(5-oxo-2-pyrrolidinyl) carbonyl]-thiazolidine-4-carboxylic acid (4R)-3-[(2S)-5-ketopyrrolidine-2-carbonyl]thiazolidine-4-carboxylic acid (4r)-3-[(2s)-5-oxidanylidenepyrrolidin-2-yl]carbonyl-1,3-thiazolidine-4-carboxylic acid (4R)-3-[(2S)-5-oxopyrrolidin-2-yl]carbonyl-1,3-thiazolidine-4-carboxylic acid (4r)-3-[(2s)-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid (4r)-3-[(2s)-5-oxopyrrolidine-2-carbonyl]thiazolidine-4-carboxylic acid (4r)-3-[[(2s)-5-oxo-2-pyrrolidinyl]carbonyl]thiazolidine-4-carboxylic acid (4r)-3-[oxo-[(2s)-5-oxo-2-pyrrolidinyl]methyl]-4-thiazolidinecarboxylic acid (4S)-3-(5-Oxo-L-prolyl)thiazolidine-4-carboxylic acid (r-(r*,s*))-3-((5-oxo-2-pyrrolidinyl)carbonyl)-4-thiazolidinecarboxylic acid (r-(r*,s*))-3-((5-oxo-2-pyrrolidinyl)carbonyl)-4-thiazolidinecarboxylicacid (r)-3-((s)-(5-oxo-2-pyrrolidinyl)carbonyl)-thiazolidin-4-carbonsaeure (r)-3-((s)-(5-oxo-2-pyrrolidinyl)carbonyl)-thiazolidin-4-carbonsaeure [german] (R)-3-((S)-2-oxopyrrolidine-5-carbonyl)thiazolidine-4-carboxylic acid (r)-3-((s)-5-oxoprolyl)-4-thiazolidinecarboxylic acid (r)-3-((s)-5-oxopyrrolidine-2-carbonyl)thiazolidine-4-carboxylic acid (R)-3-[(S)-(5-OXO-2-PYRROLIDINYL)CARBOXYL]-THIAZOLIDINE-4-CARBOCYLIC ACID (r)-3-[[(s)-5-oxo-2-pyrrolidinyl]carbonyl]-1,3-thiazolidine-4-carboxylic acid 3-L-pyroglutaMyl-L-thiazolidine-4-carboxylic acid 3-Pyroglutamoylthiazolidine-4-carboxylic acid 3-pyroglutamylthiazolidine-4-carboxylic acid, (r-(r*,s*))-isomer 4-thiazolidinecarboxylic acid, 3-((5-oxo-2-pyrrolidinyl)carbonyl)-, (r-(r*,s*))- 4-thiazolidinecarboxylic acid, 3-[[(2s)-5-oxo-2-pyrrolidinyl]carbonyl]-, (4r)- 4-Thiazolidinecarboxylicacid, 3-[(5-oxo-2-pyrrolidinyl)carbonyl]-, [R-(R*,S*)]- 4-thiazolidinecarboxylicacid,3-((5-oxo-2-pyrrolidinyl)carbonyl)-,(r-(r*,s*)) 785363R681 808p626 A804790 AB00639966_10 AB00639966_11 AB00639966-08 AC1L24AQ AC1Q5R5K AC-3493 Adimod AJ-45589 AK-88389 AKOS015896354 AM90280 AN-6320 ANW-45622 api0003845 AX8148018 axil bb_nc-01335 BB_NC-1335 BG00609787 brn 6636310 c9h12n2o4s CCG-100832 ccris 7271 CHEBI:94618 CHEMBL1488165 cpd000466390 CTK0H8778 D04YCE D07261 DB11364 DR000605 dsstox_cid_26199 dsstox_rid_81430 DTXSID0046199 HE301955 HMS2051C04 HMS2231M03 HY-B0944 I06-2090 J-502193 KB-209987 KS-00000GXB KS-5229 LS-151204 MCULE-8730505009 mfcd00867583 MLS000759528 MLS001032108 MLS001216453 MLS001423953 MOLPORT-002-507-380 NC00082 NCGC00160516-01 nsc759841 nsc-759841 O230 onaka P2147 pgt/1a pharmakon1600-01502322 pidotimod pidotimod (inn) pidotimod [inn] pidotimodum pidotimodum [inn-latin] pidotomod pigitil pilimod (tn) polimod S3106 SAM001246762 SC-68658 SCHEMBL138407 smr000466390 ST24026418 TC-134367 thymodolic acid timodolic acid tox21_111865 unii-785363r681 ZINC3781245

Inchi
InChI=1S/C9H12N2O4S/c12-7-2-1-5(10-7)8(13)11-4-16-3-6(11)9(14)15/h5-6H,1-4H2,(H,10,12)(H,14,15)/t5-,6-/m0/s1
InChkey
UUTKICFRNVKFRG-WDSKDSINSA-N
Canonical Smiles
C1CC(=O)NC1C(=O)N2CSCC2C(=O)O
Isomers Smiles
C1CC(=O)N[C@@H]1C(=O)N2CSC[C@H]2C(=O)O
Properties
Appearance
Almost white to white crystalline powder
Density
1.53
Melting Point
194-198℃ (dec.)
Boiling Point
663 °C at 760 mmHg
Flash Point
354.8 °C
Alpha
D25 -150° (c = 2 in 5N HCl)
Solubility
Practically insol in chloroform, hexane.
HS Code
2934999090
Storage temp
Store in original container in a cool dark place.
Safety and Handling
Toxicity

CHEMICAL IDENTIFICATION

RTECS NUMBER :
XJ5426675
CHEMICAL NAME :
4-Thiazolidinecarboxylic acid, 3-((5-oxo-2-pyrrolidinyl)carbonyl)-, (R-(R*,S*))-
CAS REGISTRY NUMBER :
121808-62-6
LAST UPDATED :
199612
DATA ITEMS CITED :
12
MOLECULAR FORMULA :
C9-H12-N2-O4-S
MOLECULAR WEIGHT :
244.29

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
>8 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 44,1448,1994
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
5800 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 44,1448,1994
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
>4 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 44,1448,1994
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intramuscular
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
>4 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 44,1448,1994
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>8 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 44,1448,1994
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
3700 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 44,1448,1994
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>4 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 44,1448,1994
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intramuscular
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>4 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 44,1448,1994
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
>4 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 44,1448,1994
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
>2 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 44,1448,1994
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intramuscular
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
>2 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 44,1448,1994 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
146 gm/kg/26W-I
TOXIC EFFECTS :
Endocrine - changes in thymus weight Nutritional and Gross Metabolic - other changes
REFERENCE :
ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 44,1448,1994
Specification

The IUPAC name of?Pidotimod is?(4R)-3-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid. With the?CAS registry number 121808-62-6,?it is also named as (R)-3-((S)-(5-Oxo-2-pyrrolidinyl)carbonyl)-thiazolidin-4-carbonsaeure.?The classification code is?Drug / Therapeutic Agent. It?is?almost white to white crystalline powder which is an immunostimulant.

The other characteristics of this product can be summarized as:?(1)ACD/LogP: -2.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.67; (4)ACD/LogD (pH 7.4): -6; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.619; (13)Molar Refractivity: 56.16 cm3; (14)Molar Volume: 160 cm3; (15)Polarizability: 22.26×10-24 cm3; (16)Surface Tension: 72.3 dyne/cm; (17)Enthalpy of Vaporization: 106.35 kJ/mol; (18)Vapour Pressure: 2.7E-19 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Tautomer Count: 3; (21)Exact Mass: 244.051778; (22)MonoIsotopic Mass: 244.051778; (23)Topological Polar Surface Area: 112; (24)Heavy Atom Count: 16; (25)Complexity: 346; (26)Defined Atom StereoCenter Count: 2.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)[C@H]2N(C(=O)[C@H]1NC(=O)CC1)CSC2
2. InChI:InChI=1/C9H12N2O4S/c12-7-2-1-5(10-7)8(13)11-4-16-3-6(11)9(14)15/h5-6H,1-4H2,(H,10,12)(H,14,15)/t5-,6-/m0/s1?

The following are the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LD50 intramuscular > 2gm/kg (2000mg/kg) ? Arzneimittel-Forschung. Drug Research. Vol. 44, Pg. 1448, 1994.
dog LD50 intravenous > 2gm/kg (2000mg/kg) ? Arzneimittel-Forschung. Drug Research. Vol. 44, Pg. 1448, 1994.
dog LD50 oral > 4gm/kg (4000mg/kg) ? Arzneimittel-Forschung. Drug Research. Vol. 44, Pg. 1448, 1994.
mouse LD50 intramuscular > 4gm/kg (4000mg/kg) ? Arzneimittel-Forschung. Drug Research. Vol. 44, Pg. 1448, 1994.
mouse LD50 intraperitoneal 3700mg/kg (3700mg/kg) ? Arzneimittel-Forschung. Drug Research. Vol. 44, Pg. 1448, 1994.
mouse LD50 intravenous > 4gm/kg (4000mg/kg) ? Arzneimittel-Forschung. Drug Research. Vol. 44, Pg. 1448, 1994.
mouse LD50 oral > 8gm/kg (8000mg/kg) ? Arzneimittel-Forschung. Drug Research. Vol. 44, Pg. 1448, 1994.
rat LD50 intramuscular > 4gm/kg (4000mg/kg) ? Arzneimittel-Forschung. Drug Research. Vol. 44, Pg. 1448, 1994.
rat LD50 intraperitoneal 5800mg/kg (5800mg/kg) ? Arzneimittel-Forschung. Drug Research. Vol. 44, Pg. 1448, 1994.
rat LD50 intravenous > 4gm/kg (4000mg/kg) ? Arzneimittel-Forschung. Drug Research. Vol. 44, Pg. 1448, 1994.
rat LD50 oral > 8gm/kg (8000mg/kg) ? Arzneimittel-Forschung. Drug Research. Vol. 44, Pg. 1448, 1994.

MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Precursor and Product
Computational chemical data
  • Molecular Weight:244.265g/mol
  • Molecular Formula:C9H12N2O4S
  • Compound Is Canonicalized:True
  • Exact Mass:244.052
  • Monoisotopic Mass:244.052
  • Complexity:346
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:112A^2
  • Heavy Atom Count:16
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBzOABAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASACAPAAggI AAGQGAAAAABAABAAAIGIAAACQBIggCAUQAAAFgCQAAAcAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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