CAS No.549-84-8,methyl (16alpha,17beta)-17-hydroxyyohimban-16-carboxylate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	549-84-8
Name:	methyl (16alpha,17beta)-17-hydroxyyohimban-16-carboxylate
Article Data:	18

Formula:	C₂₁H₂₆N₂O₃
Molecular Weight:	354.449
Synonyms:	Yohimban-16α-carboxylic acid, 17β-hydroxy-, methyl ester (8CI);β-Yohimbine (7CI);(-)-β-Yohimbine;Amsonin;Amsonine;NSC 93133;β-Yohimbin;Methyl (16α,17β)-17-hydroxyyohimban-16-carboxylate;
EINECS:	208-977-7
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 Yohimban-16-carboxylicacid, 17-hydroxy-, methyl ester, (16α,17β)-, with the CAS registry number 549-84-8, is also known as β-Yohimbine. Its EINECS number is 208-977-7. This chemical's molecular formula is C₂₁H₂₆N₂O₃ and molecular weight is 354.44. What's more, its systematic name is Methyl (16α,17β)-17-hydroxyyohimban-16-carboxylate. Its classification code is Drug / Therapeutic Agent.

Physical properties of Yohimban-16-carboxylicacid, 17-hydroxy-, methyl ester, (16α,17β)- 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)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
(3)InChIKey: BLGXFZZNTVWLAY-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	68mg/kg (68mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES	Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. Vol. 94, Pg. 17, 1989.
mouse	LD50	intravenous	5400ug/kg (5.4mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. Vol. 94, Pg. 17, 1989.
mouse	LDLo	oral	1gm/kg (1000mg/kg)		"Structure et Activite Pharmacodyanmique des Medicaments du Systeme Nerveux Vegetatif," Bovet, D., and F. Bovet-Nitti, New York, S. Karger, 1948Vol. -, Pg. 317, 1948.