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Home> Encyclopedia >   /  Others  /  Organic Intermediate  /  Herbal Extract
131-03-3 structure

Yohimban-16-carboxylicacid, 17-hydroxy-, methyl ester, (16b,17a,20a)-

Iupac Name:methyl (1S,15S,18S,19S,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CAS No.:131-03-3
EINECS(EC#): 205-006-9
Molecular Weight:354.44274
Molecular Formula:C21H26N2O3 (isomer)
1. Names and Identifiers
1.1 Synonyms

.alpha.-Yohimbine [3H]rauwolscine 112350-93-3 131-03-3 17-alpha-Hydroxy-20-alpha-yohimban-16-beta-carboxylic acid methyl ester 17alpha-hydroxy-20alpha-yohimban-16beta-carboxylic acid methyl ester 20-alpha-Yohimban-16-beta-carboxylic acid, 17-alpha-hydroxy-, methyl ester 20alpha-Yohimban-16beta-carboxylic acid, 17alpha-hydroxy-, methyl ester (8CI) 20a-Yohimban-16b-carboxylic acid, 17a-hydroxy-, methyl ester (8CI) AB00514662 AKOS032948426 alpha-Yohimbine a-Yohimbine BDBM50026636 Benz[g]indolo[2,3-a]quinolizine, yohimban-16-carboxylic acid deriv. Benz[g]indolo[2,3-a]quinolizine, yohimban-16-carboxylicacid deriv. BPBio1_000434 BRD-K77474816-003-04-2 BRD-K77474816-003-05-9 BRD-K77474816-003-09-1 BSPBio_000394 BSPBio_003221 CAS-131-03-3 CCG-205170 CHEBI:48562 CHEMBL10347 Corynanthidine DivK1c_000414 DSSTox_CID_25608 DSSTox_GSID_45608 DSSTox_RID_81001 DTXSID2045608 EINECS 205-006-9 GTPL136 GTPL223 I+/--Yohimbin IDI1_000414 Isoyohimbine KBio1_000414 KBio2_001938 KBio2_004506 KBio2_007074 KBio3_002721 KBioGR_000938 KBioSS_001938 Lopac0_001093 Mesoyohimbine meso-Yohimbine Methyl (16beta,17alpha,20alpha)-17-hydroxyyohimban-16-carboxylate Methyl (16ss,17a,20a)-17-hydroxyyohimban-16-carboxylate Methyl (16ss,17a,20a)-17-hydroxyyohimban-16-carboxylateMethyl (16beta,17alpha,20alpha)-17-hydroxyyohimban-16-carboxylate,salt with oxalic acidMethyl (16ss,17a,20a)-17-hydroxyyohimban-16-carboxylate, salt with oxalic acid methyl (1S,15S,18S,19S,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate methyl 17alpha-hydroxy-20alpha-yohimban-16beta-carboxylate methyl hydroxy[?]carboxylate NCGC00017260-05 NCGC00017260-06 NINDS_000414 Prestwick0_000577 Prestwick1_000577 Prestwick2_000577 Prestwick3_000577 Q7296272 Rauwolscine Rauwolscine (6CI,7CI) Rauwolscine hydrochloride SCHEMBL244514 SDCCGMLS-0066742.P001 SDCCGSBI-0051063.P003 SPBio_000919 SPBio_002613 Spectrum_001458 Spectrum2_000870 Spectrum3_001761 Spectrum4_000319 Spectrum5_001121 SR-01000075289 SR-01000075289-6 SR-01000075289-7 SR-01000075289-8 T4LJ7LU45W Tox21_110811 UNII-T4LJ7LU45W W1076 yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (16beta,17alpha,20alpha)- Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (16-beta,17-alpha,20-alpha)- (9CI) Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (16beta,17alpha,20alpha)- (9CI) Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (17alpha,20alpha)- Yohimban-16-carboxylicacid, 17-hydroxy-, methyl ester, (16b,17a,20a)- ZINC3977785

1.2 Inchi
InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19+/m1/s1
1.3 InChkey
BLGXFZZNTVWLAY-DIRVCLHFSA-N
1.4 Canonical Smiles
COC(=O)C1C(CCC2C1CC3C4=C(CCN3C2)C5=CC=CC=C5N4)O
1.5 Isomers Smiles
COC(=O)[C@@H]1[C@H](CC[C@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O
2. 3D Conformer
3. Properties
3.1 Density
1.31
3.2 Melting Point
250.8333333333 °C
3.3 Boiling Point
543°Cat760mmHg
3.4 Vapour
0mmHg at 25°C
3.5 Flash Point
282.2°C
4. Safety and Handling
4.1 Safety Statements
RIDADR 1544HazardClass 6.1(a)PackingGroup II
4.2 HazardClass
6.1(a)
4.3 Toxicity

CHEMICAL IDENTIFICATION

RTECS NUMBER :
ZG1005000
CHEMICAL NAME :
20-alpha-Yohimban-16-beta-carboxylic acid, 17-alpha-hydroxy-, methyl ester
CAS REGISTRY NUMBER :
131-03-3
LAST UPDATED :
198708
DATA ITEMS CITED :
3
MOLECULAR FORMULA :
C21-H26-N2-O3
MOLECULAR WEIGHT :
354.49
WISWESSER LINE NOTATION :
T F6 D5 C666 EM ON&&TTTJ TQ UVO1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
50 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - convulsions or effect on seizure threshold Behavioral - changes in motor activity (specific assay)
REFERENCE :
AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. (Heymans Institute of Pharmacology, De Pintelaan 185, B-9000 Ghent, Belgium) V.4- 1898- Volume(issue)/page/year: 134,447,1961
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
2500 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
85IXA4 "Structure et Activite Pharmacodyanmique des Medicaments du Systeme Nerveux Vegetatif," Bovet, D., and F. Bovet-Nitti, New York, S. Karger, 1948 Volume(issue)/page/year: -,317,1948
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
80 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - convulsions or effect on seizure threshold Behavioral - changes in motor activity (specific assay)
REFERENCE :
AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. (Heymans Institute of Pharmacology, De Pintelaan 185, B-9000 Ghent, Belgium) V.4- 1898- Volume(issue)/page/year: 134,447,1961
4.4 PackingGroup
II
4.5 Transport
1544
5. 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

7. Computational chemical data
  • Molecular Weight:354.44274g/mol
  • Molecular Formula:C21H26N2O3
  • XLogP3-AA:2.9
  • Exact Mass:354.194343
  • Monoisotopic Mass:354.194343
  • Complexity:555
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:65.6
  • Heavy Atom Count:26
  • Defined Atom Stereocenter Count:5
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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