CAS No.4849-90-5,ARISTOLOCHIC ACID C Suppliers

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Basic Information

Molecular Structure:
CAS No.:	4849-90-5
Name:	ARISTOLOCHIC ACID C

Formula:	C₁₆H₉NO₇
Molecular Weight:	327.2452
Synonyms:	Aristolochicacid C (6CI);Aristolochic acid IIIa;
Density:	1.707 g/cm³
Melting Point:	287-292oC
Boiling Point:	658.7 °C at 760 mmHg
Flash Point:	352.1 °C
Appearance:	White powder
PSA:	121.81000
LogP:	3.55690

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Specification

The Aristolochic acid C with the CAS number 4849-90-5 is also called Phenanthro[3,4-d]-1,3-dioxole-5-carboxylicacid, 10-hydroxy-6-nitro-. The systematic name is 10-hydroxy-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylic acid. Its molecular formula is C₁₆H₉NO₇. This chemical is isolated from Aristolochia contorta.

The properties of the chemical are: (1)ACD/LogP: 3.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.47; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 3.87; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 8; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 99.81Å²; (12)Index of Refraction: 1.82; (13)Molar Refractivity: 83.45 cm³; (14)Molar Volume: 191.6 cm³; (15)Polarizability: 33.08×10^-24cm³; (16)Surface Tension: 97.9 dyne/cm; (17)Enthalpy of Vaporization: 101.87 kJ/mol; (18)Vapour Pressure: 3.02×10^-18 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1cc4c(c2c1c(C(=O)O)cc3OCOc23)cc(O)cc4
(2)InChI: InChI=1/C16H9NO7/c18-8-2-1-7-3-11(17(21)22)13-10(16(19)20)5-12-15(24-6-23-12)14(13)9(7)4-8/h1-5,18H,6H2,(H,19,20)
(3)InChIKey: NBFGYDJKTHENDP-UHFFFAOYAN