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5956-87-6

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Basic Information
CAS No.: 5956-87-6
Name: EVODIAMINE
Article Data: 34
Molecular Structure:
Molecular Structure of 5956-87-6 (EVODIAMINE)
Formula: C19H17N3O
Molecular Weight: 303.363
Synonyms: 8,13,13β,14-Tetrahydro-14-methylindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one;Evodiamine;14-Methyl-6,7,8,14,13β-pentahydroquinazolino[2,3-a]β-carbolin-5-one;
Density: 1.39 g/cm3
Melting Point: 146-147 °C
Boiling Point: 575.1 °C at 760 mmHg
Flash Point: 301.6 °C
PSA: 39.34000
LogP: 3.31770
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Specification

The Indolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one,8,13,13β,14-tetrahydro-14-methyl- (6CI,9CI), with the CAS registry number 5956-87-6, is also known as 8,13,13β,14-Tetrahydro-14-methylindolo[2'3'-3,4]pyrido[2,1-b]quinazolin-5-[7H]-one. This chemical's molecular formula is C19H17N3O and molecular weight is 303.36. What's more, its systematic name is 14-methyl-8,13,13β,14-tetrahydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one.

Physical properties of Indolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one,8,13,13β,14-tetrahydro-14-methyl- (6CI,9CI) are: (1)ACD/LogP: 1.64; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 0; (6)Polar Surface Area: 28.48 Å2; (7)Index of Refraction: 1.764; (8)Molar Refractivity: 89.85 cm3; (9)Molar Volume: 217.4 cm3; (10)Polarizability: 35.62×10-24cm3; (11)Surface Tension: 73.8 dyne/cm; (12)Density: 1.39 g/cm3; (13)Flash Point: 301.6 °C; (14)Enthalpy of Vaporization: 86.14 kJ/mol; (15)Boiling Point: 575.1 °C at 760 mmHg; (16)Vapour Pressure: 3.15E-13 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C4N3CCc2c(nc1ccccc12)C3N(c5ccccc45)C
(2)Std. InChI: InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3
(3)Std. InChIKey: TXDUTHBFYKGSAH-UHFFFAOYSA-N