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Yohimban-16-carboxylicacid, 17-hydroxy-, methyl ester, hydrochloride (1:1), (16b,17a,20a)-(CAS No. 6211-32-1)

Yohimban-16-carboxylicacid, 17-hydroxy-, methyl ester, hydrochloride (1:1), (16b,17a,20a)- C21H26N2O3.ClH (cas 6211-32-1) Molecular Structure

6211-32-1 Structure

Identification and Related Records

【Name】
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 Registry number】
6211-32-1
【Synonyms】
20a-Yohimban-16b-carboxylic acid, 17a-hydroxy-, methyl ester,monohydrochloride (8CI)
Yohimban-16-carboxylic acid, 17-hydroxy-, methylester, monohydrochloride, (16b,17a,20a)- (9CI)
NSC 407307
Rauwolscine hydrochloride
a-Yohimbine hydrochloride
【EINECS(EC#)】
208-977-7
【Molecular Formula】
C21H26 N2 O3 . Cl H (Products with the same molecular formula)
【Molecular Weight】
390.90368
【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
【InChIKey】
PIPZGJSEDRMUAW-ZKKXXTDSSA-N
【Canonical SMILES】
COC(=O)C1C(CCC2C1CC3C4=C(CCN3C2)C5=CC=CC=C5N4)O.Cl
【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
【MOL File】
6211-32-1.mol

Chemical and Physical Properties

【Appearance】
white solid
【Density】
1.31 g/cm3
【Melting Point】
270-280°C
【Boiling Point】
543 °C at 760 mmHg
【Flash Point】
282.2 °C
【Water】
H2O: soluble in water
【Solubilities】
H2O: soluble in water
【Color/Form】
white
【Storage temp】
Store at RT
【Computed Properties】
Molecular Weight:390.90368 [g/mol]
Molecular Formula:C21H27ClN2O3
H-Bond Donor:3
H-Bond Acceptor:4
Rotatable Bond Count:2
Exact Mass:390.17102
MonoIsotopic Mass:390.17102
Topological Polar Surface Area:65.6
Heavy Atom Count:27
Formal Charge:0
Complexity:555
Isotope Atom Count:0
Defined Atom Stereocenter Count:5
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:2

Safety and Handling

【Hazard Codes】
T: Toxic;
【Risk Statements】
R23/24/25
【Safety Statements 】
22-36/37/39-45
【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.)

【Transport】
UN 1544 6
【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 .

Biomedical Effects and Toxicity

【Biological Activity】
Standard α 2 -adrenergic antagonist (K i values are 3.5, 4.6 , and 0.6 nM at cloned human α 2A , α 2B , and α 2C -adrenoceptors respectively). Partial agonist at 5-HT 1A receptors. Also available as part of the α 2 -Adrenoceptor Tocriset™ .

Supplier Location

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