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5786-97-0

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Basic Information
CAS No.: 5786-97-0
Name: Brucine nitrate
Molecular Structure:
Molecular Structure of 5786-97-0 (Brucine nitrate)
Formula: C23H27N3O7
Molecular Weight: 457.48
Synonyms: BRUCINE NITRATE
EINECS: 227-317-9
Boiling Point: 702.5 °C at 760 mmHg
Flash Point: 378.6 °C
PSA: 117.29000
LogP: 2.28810
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Specification

The Brucine nitrate, with the CAS registry number of 5786-97-0, is also known as 2, 3-Dimethoxystrychnidin-10-one nitrate (1:1). Its EINECS registry number is 227-317-9. This chemical's molecular formula is C23H27N3O7 and molecular weight is 457.48.

Physical properties about Brucine nitrate are: (1)ACD/LogP: 1.41; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 7.4): 0.42; (4)#H bond acceptors: 10; (5)#H bond donors: 1; (6)#Freely Rotating Bonds: 2; (7)Polar Surface Area: 117.29 Å2; (8)Flash Point: 378.6 °C; (9)Enthalpy of Vaporization: 107.95 kJ/mol; (10)Boiling Point: 702.5 °C at 760 mmHg; (11)Vapour Pressure: 1.04E-20 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](O)=O.COc1cc2c(cc1OC)N5C(=O)C[C@@H]4OCC=C3CN7CC[C@]26[C@@H]7C[C@@H]3[C@@H]4[C@H]56
(2) InChI: InChI=1/C23H26N2O4.HNO3/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18;2-1(3)4/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3;(H,2,3,4)/t13-,18-,19-,21-,22-,23+;/m0./s1
(3) InChIKey: FAUPZRZWQZAAOB-SUJBTXFYBC