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Home> Encyclopedia > Hot Product Listed 5   > 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chlor...
53994-73-3 structure

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-, (6R,7R)-

Iupac Name:(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CAS No.:53994-73-3
EINECS(EC#): 258-909-5
Molecular Weight:367.804
Molecular Formula:C15H14ClN3O4S (isomer)
Names and Identifiers
Synonyms

(6r,7r)-7-((r)-2-amino-2-phenylacetamido)-3-chloro-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid (6r,7r)-7-((r)-2-amino-2-phenylacetamido)-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (6r,7r)-7-[(2r)-2-amino-2-phenylacetamido]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (6r,7r)-7-[(r)-2-amino-2-phenylacetamido]-3-chloro-8-oxo-5-thia-1-azabicyclo[4,2,0]oct-2-ene-2-carboxylic acid (6r,7r)-7-[[(2r)-2-amino-2-phenyl-acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (6r,7r)-7-[[(2r)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (6r,7r)-7-{[(2r)-2-amino-2-phenylacetyl]amino}-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 3-chloro-7-d-(2-phenylglycinamido)-3-cephem-4-carboxylic acid 3Z6FS3IK0K 5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((aminophenylacetyl)amino)-3-chloro-8-oxo-, (6r-(6-alpha,7-beta(r*)))- 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2r)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-, (6r,7r)- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,7-[[(2R)-aminophenylacetyl]amino]-3-chloro-8-oxo-, (6R,7R)- (9CI) 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 7-[(aminophenylacetyl)amino]-3-chloro-8-oxo-, [6R-[6a,7b(R*)]]- 7-((2r)-2-amino-2-phenylacetylamino)(7r,7ar)-3-chloro-6-oxo-2h,7h-azetidino[2, 1-b]1,3-thiazine-4-carboxylic acid 7-(2-amino-2-phenyl-acetylamino)-3-chloro-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid 7-(D-2-Amino-2-phenylacetamido)-3-chloro-3-cephem-4-carboxylic acid 7beta-{[(2r)-2-amino-2-phenylacetyl]amino}-3-chloro-3,4-didehydrocepham-4-carboxylic acid AB00052174 AB00052174_15 AB00052174_16 ABP000537 AC1L1ABP AJ-90585 AK162835 AKOS024282614 alenfral (tn) alfacet alfatil BCPP000294 bdbm42131 BG01656291 BPBIO1_000385 BPBIO1_001326 BRD-K20338176-002-03-5 BSPBIO_000349 BSPBIO_001204 BSPBIO_003276 C06877 cas-53994-73-3 CCG-40264 ccl ceclor ceclor (tn) ceclor cd ceclor, distaclor, keflor, raniclor, cefaclor cefaclor cefaclor (ceclor) cefaclor (jp15) cefaclor (jp17) cefaclor (usp) cefaclor [usan:inn:ban:jan] cefaclor anhydrous cefaclor hydrate cefaclor(ceclor)/ cefaclor, analytical reference material cefaclor, antibiotic for culture media use only cefacloro cefaclorum cefeaclor cephaclor CHEBI:3478 CHEMBL680 cid_51039 cpd000058250 CS-2134 CTK1H0061 D00256 D0PW7C DB00833 distaclor distaclor (tn) DIVK1C_007043 dsstox_cid_2748 dsstox_gsid_22748 dsstox_rid_76713 DTXSID3022748 dystaclor mr einecs 258-909-5 EPITOPE ID:117133 FT-0603069 HMS1571M06 HMS1921G22 HMS2052C11 HMS2092K08 HMS2233M13 HY-B0198 KBIO1_001987 KBIO2_001550 KBIO2_004118 KBIO2_006686 KBIO3_002777 KBIOGR_000386 KBIOSS_001550 keflor keflor (tn) kefral lilly 99638 l-kefral losefar mfcd00151471 MLS000069617 MLS001424193 MOLPORT-003-666-328 NC00354 NCGC00022612-04 NCGC00022612-05 NCGC00022612-06 NCGC00022612-07 NCGC00022612-10 NCGC00022612-11 nsc757422 panacef panoral pharmakon1600-01500771 PRESTWICK0_000485 PRESTWICK0_001102 PRESTWICK1_000485 PRESTWICK1_001102 PRESTWICK2_000485 PRESTWICK2_001102 PRESTWICK3_000485 PRESTWICK3_001102 QYIYFLOTGYLRGG-GPCCPHFNSA-N raniclor raniclor (tn) s 6472 s-6472 SAM001246884 SBI-0051606.P002 SCHEMBL33540 smr000058250 SPBIO_001237 SPBIO_002270 SPBIO_003082 SPECPLUS_000947 SPECTRUM_001070 SPECTRUM1500771 SPECTRUM2_001189 SPECTRUM3_001858 SPECTRUM4_000093 SPECTRUM5_001727 sr-05000001556 SR-05000001556-1 ST057228 ST24046293 tox21_110880 tox21_110880_1 unii-3z6fs3ik0k ZINC3812869

Inchi
InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1
InChkey
QYIYFLOTGYLRGG-GPCCPHFNSA-N
Canonical Smiles
C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)Cl
Isomers Smiles
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)Cl
Properties
Appearance
white crystalline solid
Density
1.62
Boiling Point
713.4°Cat760mmHg
Refractive Index
1.705
Flash Point
385.2°C
Solubility
1 M HCl: 50 mg/mL, clear to very faintly turbid, yellow
Other physical and chemical properties
Solid
HS Code
29349990
Safety and Handling
Hazard Codes
Xn
Risk Statements
R42/43
Safety Statements
S22;S36/37;S45
Safety

Moderately toxic by intraperitoneal route. Human systemic effects by ingestion: joints, dermatitis, increased body temperature. An experimental teratogen. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of Cl?, SOx, and NOx.
Safety Information of Panoral?(53994-73-3):
Hazard Codes: Xn,Xi
Xi: Irritant Xn: Harmful
Risk Statements: 42/43
42/43: May cause sensitization by inhalation and skin contact?
Safety Statements: 22-36/37-45
22: Do not breathe dust?
36/37:? Wear suitable protective clothing and gloves?
45: In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)?
WGK Germany: 2
RTECS: XI0363000

Toxicity
1. ???

orl-cld TDLo:131?mg/kg/7D-I:MSK,SKN

??? CMAJAX ?? Canadian Medical Association Journal. 126 (1982),1032.
2. ???

orl-inf TDLo:525?mg/kg/7D-I:SKN,SYS

??? CMAJAX ?? Canadian Medical Association Journal. 126 (1982),1032.
3. ???

ipr-rat LD50:1259?mg/kg

??? NKRZAZ ?? Chemotherapy (Tokyo). 27 (Suppl 7)(1979),765.
4. ???

scu-rat LD50:4838?mg/kg

??? NKRZAZ ?? Chemotherapy (Tokyo). 27 (Suppl 7)(1979),765.
5. ???

ipr-mus LD50:1227?mg/kg

??? NKRZAZ ?? Chemotherapy (Tokyo). 27 (Suppl 7)(1979),765.
6. ???

scu-mus LD50:4180?mg/kg

??? NKRZAZ ?? Chemotherapy (Tokyo). 27 (Suppl 7)(1979),765.
Specification

white crystalline solid
Safety Statements:22-36/37-45
22:Do not breathe dust
36/37:Wear suitable protective clothing and gloves
45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

Respiratory sensitization, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H317 May cause an allergic skin reaction

H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled

Precautionary statement(s)
Prevention

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P284 [In case of inadequate ventilation] wear respiratory protection.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P342+P311 If experiencing respiratory symptoms: Call a POISON CENTER/doctor/...

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Precursor and Product
Computational chemical data
  • Molecular Weight:367.804g/mol
  • Molecular Formula:C15H14ClN3O4S
  • Compound Is Canonicalized:True
  • XLogP3-AA:_1.8
  • Exact Mass:367.039
  • Monoisotopic Mass:367.039
  • Complexity:606
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:138A^2
  • Heavy Atom Count:24
  • Defined Atom Stereocenter Count:3
  • 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: AAADccBzOABEAAAAAAAAAAAAAABYAAAAAAAwQAAAAAAQAAABAAAAHgYQCAAADCrF2ASwCIPAAgiI AiXSWACCAABgABAIiIGIBMgKZDqglTGUMABglgC4mQcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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