CAS No.483-09-0,(3β,20α)-17α-Hydroxyyohimban-16β-carboxylic acid methyl ester Suppliers

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Basic Information

Molecular Structure:
CAS No.:	483-09-0
Name:	(3β,20α)-17α-Hydroxyyohimban-16β-carboxylic acid methyl ester
Article Data:	11

Formula:	C₂₁H₂₆N₂O₃
Molecular Weight:	354.449
Synonyms:	3-Epi-r-yohimbine;3-epi-alpha-Yohimbine;Yohimban-16-carboxylic acid,17-hydroxy-,methyl ester,(3a,16a,17R,20R)-;Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (3beta,16beta,17alpha,20alpha)-;Isorauhimbine;Methyl (3β,16β,17α,20α)-17-hydroxyyohimban-16-carboxylate;
Density:	1.31 g/cm³
Boiling Point:	543 °C at 760 mmHg
Flash Point:	282.2 °C
PSA:	65.56000
LogP:	2.58500

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Specification

The 3-Epiisoyohimbine, with the CAS registry number 483-09-0, is also known as 3-Epi-r-yohimbine. This chemical's molecular formula is C₂₁H₂₆N₂O₃and molecular weight is 354.44. What's more, its systematic name is methyl (3β,16β,17α,20α)-17-hydroxyyohimban-16-carboxylate.

Physical properties of 3-Epiisoyohimbine are: (1)ACD/LogP: 2.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.56; (4)ACD/LogD (pH 7.4): 1.05; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1.95; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 26.39; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 43.7 Å²; (13)Index of Refraction: 1.66; (14)Molar Refractivity: 99.46 cm³; (15)Molar Volume: 269.1 cm³; (16)Polarizability: 39.42×10^-24cm³; (17)Surface Tension: 63.3 dyne/cm; (18)Density: 1.31 g/cm³; (19)Flash Point: 282.2 °C; (20)Enthalpy of Vaporization: 86.43 kJ/mol; (21)Boiling Point: 543 °C at 760 mmHg; (22)Vapour Pressure: 1.27E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC(=O)C1C(CCC2C1CC3C4=C(CCN3C2)C5=CC=CC=C5N4)O
(2)Isomeric 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
(3)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
(4)InChIKey: BLGXFZZNTVWLAY-RIEHRDFOSA-N