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Home> Encyclopedia >   /  Pharmaceuticals and Biochemicals  /  Custom Manufacturing  /  Agrochemical Intermediates  /  Pharmaceutical Intermediates  /  Organic Intermediate
6211-32-1 structure

Yohimban-16-carboxylicacid, 17-hydroxy-, methyl ester, hydrochloride (1:1), (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 hydrochloride
CAS No.:6211-32-1
EINECS(EC#): 208-977-7
Molecular Weight:390.90368
Molecular Formula:C21H27ClN2O3 (isomer)
1. Names and Identifiers
1.1 Synonyms

17?-Hydroxy-20?-yohimban-16?-carboxylic acid,methyl ester hydrochloride 20.alpha.-Yohimban-16.beta.-carboxylic acid, 17.alpha.-hydroxy-, methyl ester, monohydrochloride 20-alpha-Yohimban-16-beta-carboxylic acid, 17-alpha-hydroxy-, methyl ester, hydrochloride 20alpha-Yohimban-16beta-carboxylic acid, 17alpha-hydroxy-, methyl ester, monohydrochloride 20alpha-Yohimban-16beta-carboxylic acid, 17alpha-hydroxy-, methyl ester, monohydrochloride (8CI) 20a-Yohimban-16b-carboxylic acid, 17a-hydroxy-, methyl ester,monohydrochloride (8CI) 6211-32-1 AKOS016012193 alpha-Yohimbin hydrochloride alpha-Yohimbine hydrochloride AX8150254 a-Yohimbine hydrochloride B6491 CCG-40064 CHEMBL1257131 CS-6984 CTK8G2906 EINECS 228-279-6 EU-0101093 Fauwolscine, hydrochloride HMS1569D16 HY-12710A LP01093 LS-162746 Methyl (16beta,17alpha,20alpha)-17-hydroxyyohimban-16-carboxylate hydrochloride Methyl (16ss,17a,20a)-17-hydroxyyohimban-16-carboxylate hydrochloride MFCD00069342 MLS001306433 MLS001333079 MLS001333080 MLS002153884 NCGC00094366-01 NCGC00094366-02 NCGC00094366-03 NCGC00261778-01 NSC 407307 Nsc407307 PQ323MIB24 Q27286701 Rauwolscine (hydrochloride) Rauwolscine * HCl Rauwolscine HCl Rauwolscine hydrochloride RAUWOLSCINE HYDROCHLORIDE (A-YOHIMBINE) A2 AD s5337 SCHEMBL178033 SMR000718802 SPECTRUM1503639 SR-01000075289-2 SR-01000597880 SR-01000597880-1 ST056351 Tox21_501093 UNII-PQ323MIB24 Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, monohydrochloride, (16.beta.,17.alpha.,20.alpha.)- Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, monohydrochloride, (16beta,17alpha,20alpha)- Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, monohydrochloride, (16beta,17alpha,20alpha)- (9CI) Yohimban-16-carboxylic acid, 17-hydroxy-, methylester, monohydrochloride, (16b,17a,20a)- (9CI) YohiMban-16-carboxylicacid, 17-hydroxy-, Methyl ester, hydrochloride (1:1), (16b,17a,20a)-

1.2 Inchi
InChI=1S/C21H26N2O3.ClH/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;1H/t12-,15+,17+,18+,19+;/m1./s1
1.3 InChkey
PIPZGJSEDRMUAW-ZKKXXTDSSA-N
1.4 Canonical Smiles
COC(=O)C1C(CCC2C1CC3C4=C(CCN3C2)C5=CC=CC=C5N4)O.Cl
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.Cl
2. 3D Conformer
3. Properties
3.1 Appearance
white solid
3.2 Density
1.31
3.3 Melting Point
270-280°C
3.4 Boiling Point
543 °C at 760 mmHg
3.5 Flash Point
282.2 °C
3.6 Solubility
H2O: soluble in water
3.7 Color/Form
white
3.8 HS Code
29339900
3.9 Storage temp
Store at RT
4. Safety and Handling
4.1 Hazard Codes
T
4.1 Risk Statements
R23/24/25
4.2 Safety Statements
22-36/37/39-45
4.3 HazardClass
6.1
4.4 Safety

Poison by ingestion and subcutaneous routes. When heated to decomposition it emits very toxic fumes of NOx and HCl. See also YOHIMBINE.
 

Hazard Codes of Rauwolscine hydrochloride (CAS NO.503-49-1): ToxicT
Risk Statements: 23/24/25
R23/24/25:Toxic by inhalation, in contact with skin and if swallowed.
Safety Statements: 22-36/37/39-45
S22:Do not breathe dust. 
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection. 
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

4.5 Toxicity
Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LDLo subcutaneous 20mg/kg (20mg/kg) BEHAVIORAL: GENERAL ANESTHETIC
BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)
LUNGS, THORAX, OR RESPIRATION: DYSPNEA
"Zur Pharmakologie der Yohimbealkaloide, Dissertation," Langer, J., Institute fuer Pharmakologie und Experimentelle Therapie der Universitat Breslau, Poland, 1932Vol. -, Pg. -, 1932.
frog LD50 parenteral 200mg/kg (200mg/kg)   Bulletin des Sciences Pharmacologiques. Vol. 47, Pg. 33, 1940.
guinea pig LD50 intraperitoneal 162mg/kg (162mg/kg)   Bulletin des Sciences Pharmacologiques. Vol. 47, Pg. 33, 1940.
mouse LDLo oral 125mg/kg (125mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD "Zur Pharmakologie der Yohimbealkaloide, Dissertation," Langer, J., Institute fuer Pharmakologie und Experimentelle Therapie der Universitat Breslau, Poland, 1932Vol. -, Pg. -, 1932.
rabbit LDLo intravenous 2mg/kg (2mg/kg)   "Zur Pharmakologie der Yohimbealkaloide, Dissertation," Langer, J., Institute fuer Pharmakologie und Experimentelle Therapie der Universitat Breslau, Poland, 1932Vol. -, Pg. -, 1932.
4.6 Transport
UN 1544 6
4.7 Specification

 Rauwolscine hydrochloride ,its cas register number is 503-49-1. It also can be called Yohimbine ; Rauwolscine ; alpha-Yohimbine ; 20.alpha.-Yohimban-16.beta.-carboxylic acid, 17.alpha.-hydroxy-, methyl ester,monohydrochloride and 17alpha-Hydroxy-20alpha- yohimban-16 beta-carboxylic acid methyl ester .

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Acute toxicity - Dermal, Category 3

Acute toxicity - Inhalation, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H311 Toxic in contact with skin

H331 Toxic if inhaled

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

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

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

P271 Use only outdoors or in a well-ventilated area.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

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

P330 Rinse mouth.

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

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

P361+P364 Take off immediately all contaminated clothing and wash it before reuse.

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

P311 Call a POISON CENTER/doctor/\u2026

Storage

P405 Store locked up.

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:390.90368g/mol
  • Molecular Formula:C21H27ClN2O3
  • Exact Mass:390.17102
  • Monoisotopic Mass:390.17102
  • Complexity:555
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:65.6
  • Heavy Atom Count:27
  • 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:2
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