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86499-35-6

Basic Information
CAS No.: 86499-35-6
Name: 3-Amino-2,3,4,5-Tetrahydro-1H-1-benzazepin-2-one
Article Data: 22
Molecular Structure:
Molecular Structure of 86499-35-6 (3-Amino-2,3,4,5-Tetrahydro-1H-1-benzazepin-2-one)
Formula: C10H12N2O
Molecular Weight: 176.218
Synonyms: (?à)-3-Amino-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one;3-Amino-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one;3-Amino-1,3,4,5-tetrahydrobenzo[b]azepin-2-one;3-Amino-2,3,4,5-tetrahydro-1H-[1]benzazepin-2-one;
Density: 1.143 g/cm3
Melting Point: 193-195 °C
Boiling Point: 377.5 °C at 760 mmHg
Flash Point: 182.1 °C
PSA: 55.12000
LogP: 1.73690
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Specification

The 3-Amino-2,3,4,5-Tetrahydro-1H-1-benzazepin-2-one with the cas number 86499-35-6 is also called 2H-1-Benzazepin-2-one,3-amino-1,3,4,5-tetrahydro-. The IUPAC name is 3-amino-1,3,4,5-tetrahydro-1-benzazepin-2-one. Its molecular formula is C10H12N2O. The product category is pharmacetical.

The properties of the chemical are: (1)ACD/LogP: 0.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.2; (4)ACD/LogD (pH 7.4): 0.29; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 27.23; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 23.55 Å2; (13)Index of Refraction: 1.563; (14)Molar Refractivity: 50.07 cm3; (15)Molar Volume: 154.1 cm3; (16)Polarizability: 19.84×10-24cm3; (17)Surface Tension: 42.6 dyne/cm; (18)Enthalpy of Vaporization: 62.53 kJ/mol; (19)Vapour Pressure: 6.71×10-6 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2Nc1ccccc1CCC2N
(2)InChI: InChI=1/C10H12N2O/c11-8-6-5-7-3-1-2-4-9(7)12-10(8)13/h1-4,8H,5-6,11H2,(H,12,13)
(3)InChIKey: AUAKXRGQXZRTQC-UHFFFAOYAV