CAS No.509-80-8,MITRAPHYLLINE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	509-80-8
Name:	MITRAPHYLLINE
Article Data:	10

Formula:	C₂₁H₂₄N₂O₄
Molecular Weight:	368.433
Synonyms:	Methyl 19α-methyl-2-oxoformosanan-16-carboxylate;Mitraphyllin;Rubradinin;Rubradinine;
EINECS:	208-106-0
Density:	1.33 g/cm³
Melting Point:	265～266℃
Boiling Point:	555.2 °C at 760 mmHg
Flash Point:	289.6 °C
PSA:	67.87000
LogP:	2.13840

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Specification

The Spiro[3H-indole-3,6'(4'αH)-[1H]pyrano[3,4-f]indolizine]-4'-carboxylicacid, 1,2,5',5'α,7',8',10',10'α-octahydro-1'-methyl-2-oxo-, methyl ester,(1'S,3R,4'αS,5'αS,10'αR)-, with the CAS registry number 509-80-8, is also known as Methyl 19α-methyl-2-oxoformosanan-16-carboxylate. It belongs to the product categories of Miscellaneous Natural Products. Its EINECS registry number is 208-106-0. This chemical's molecular formula is C₂₁H₂₄N₂O₄and molecular weight is 368.4263. What's more, its IUPAC name is Methyl (1S,4αS,5αS,6R,10αR)-1-methyl-2'-oxospiro[1,4α,5,5α,7,8,10,10α-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-.

Physical properties about Spiro[3H-indole-3,6'(4'αH)-[1H]pyrano[3,4-f]indolizine]-4'-carboxylicacid, 1,2,5',5'α,7',8',10',10'α-octahydro-1'-methyl-2-oxo-, methyl ester,(1'S,3R,4'αS,5'αS,10'αR)- are: (1)ACD/LogP: 2.35; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.01; (4)ACD/LogD (pH 7.4): 1.7; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 8.04; (7)ACD/KOC (pH 5.5): 1.99; (8)ACD/KOC (pH 7.4): 101.34; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 59.08 Å²; (13)Index of Refraction: 1.635; (14)Molar Refractivity: 98.88 cm³; (15)Molar Volume: 275.8 cm³; (16)Polarizability: 39.2×10^-24cm³; (17)Surface Tension: 58.3 dyne/cm; (18)Density: 1.33 g/cm³; (19)Flash Point: 289.6 °C; (20)Enthalpy of Vaporization: 83.64 kJ/mol; (21)Boiling Point: 555.2 °C at 760 mmHg; (22)Vapour Pressure: 2.3E-12 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C2Nc1ccccc1[C@]23[C@H]5N(CC3)C[C@@H]4[C@@H](O\C=C(\C(=O)OC)[C@H]4C5)C
(2) InChI: InChI=1/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14+,18-,21+/m0/s1
(3) InChIKey: JMIAZDVHNCCPDM-DAFCLMLCBC