CAS No.2673-40-7,Vobassan-17-oic acid, 4-demethyl-3-oxo-, methyl ester Suppliers

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Basic Information

Molecular Structure:
CAS No.:	2673-40-7
Name:	Vobassan-17-oic acid, 4-demethyl-3-oxo-, methyl ester

Formula:	C₂₀H₂₂N₂O₃
Molecular Weight:	338.406
Synonyms:	2,6-Methano-1H-azecino[5,4-b]indole-14-carboxylicacid, 5-ethylidene-2,3,4,5,6,7,8,9-octahydro-8-oxo-, methyl ester (7CI);Perivine (6CI,8CI);Perivin;
Density:	1.273 g/cm³
Melting Point:	180-181oC
Boiling Point:	541.1 °C at 760 mmHg
Flash Point:	281 °C
PSA:	71.19000
LogP:	2.94910

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Specification

This chemical is called Vobasan-17-oic acid, 4-demethyl-3-oxo-, methyl ester, and it can also be named as Perivine. With the molecular formula of C₂₀H₂₂N₂O₃, its molecular weight is 338.41. The CAS registry number of this chemical is 2673-40-7.

Other characteristics of the Vobasan-17-oic acid, 4-demethyl-3-oxo-, methyl ester can be summarised as followings: (1)ACD/LogP: 3.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.74; (4)ACD/LogD (pH 7.4): 2.33; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 17.7; (7)ACD/KOC (pH 5.5): 3.21; (8)ACD/KOC (pH 7.4): 123.63; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 51.54 Å²; (13)Index of Refraction: 1.651; (14)Molar Refractivity: 97.12 cm³; (15)Molar Volume: 265.7 cm³; (16)Polarizability: 38.5×10^-24cm³; (17)Surface Tension: 55.8 dyne/cm; (18)Density: 1.273 g/cm³; (19)Flash Point: 281 °C; (20)Enthalpy of Vaporization: 81.89 kJ/mol; (21)Boiling Point: 541.1 °C at 760 mmHg; (22)Vapour Pressure: 8.98E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: O=C4c2c(c1ccccc1n2)C[C@@H]3NC/C(=C/C)[C@@H]([C@@H]3C(=O)OC)C4
2.InChI: InChI=1/C20H22N2O3/c1-3-11-10-21-16-8-14-12-6-4-5-7-15(12)22-19(14)17(23)9-13(11)18(16)20(24)25-2/h3-7,13,16,18,21-22H,8-10H2,1-2H3/b11-3-/t13-,16-,18-/m0/s1
3.InChIKey: NKTORRNHKYVXSU-XXMLWKDOBE

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LDLo	intraperitoneal	200mg/kg (200mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)	"Catharanthus Alkaloids," Taylor, W.I., and N.R. Farnsworth, eds., New York, Marcel Dekker, 1975Vol. -, Pg. 73, 1975.