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1H-Indole-3-butanamine,2-(3-pyridinyl)-

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Name

1H-Indole-3-butanamine,2-(3-pyridinyl)-

EINECS
CAS No. 556777-74-3 Density 1.154 g/cm3
Solubility Melting Point
Formula C17H19N3 Boiling Point 518.2 °C at 760 mmHg
Molecular Weight 265.35 Flash Point 300.2 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 556777-74-3 (1H-Indole-3-butanamine,2-(3-pyridinyl)-) Hazard Symbols
Synonyms

4-[2-(3-Pyridinyl)-1H-indol-3-yl]-1-butanamine oxalate;4-(2-Pyridin-3-yl-1H-indol-3-yl)-butylamine;4-[2-(3-Pyridinyl)-1H-indol-3-yl]-1-butanamin;

 

1H-Indole-3-butanamine,2-(3-pyridinyl)- Specification

The 1H-Indole-3-butanamine,2-(3-pyridinyl)-, with the CAS registry number 556777-74-3, is also known as 4-[2-(3-Pyridinyl)-1H-indol-3-yl]-1-butanamine oxalate. This chemical's molecular formula is C17H19N3 and molecular weight is 265.35. What's more, its systematic name is 4-[2-(pyridin-3-yl)-1H-indol-3-yl]butan-1-amine.

Physical properties of 1H-Indole-3-butanamine,2-(3-pyridinyl)- are: (1)ACD/LogP: 3.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.1; (4)ACD/LogD (pH 7.4): 0.66; (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): 2.79; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 21.06 Å2; (13)Index of Refraction: 1.647; (14)Polar Refractivity: 83.56 cm3; (15)Molar Volume: 229.8 cm3; (16)Polarizability: 33.12×10-24cm3; (17)Surface Tension: 54 dyne/cm; (18)Density: 1.154 g/cm3; (19)Flash Point: 300.2 °C; (20)Enthalpy of Vaporization: 79.07 kJ/mol; (21)Boiling Point: 518.2 °C at 760 mmHg; (22)Vapour Pressure: 7.64E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: n3cccc(c2c(c1ccccc1n2)CCCCN)c3
(2)Std. InChI: InChI=1S/C17H19N3/c18-10-4-3-8-15-14-7-1-2-9-16(14)20-17(15)13-6-5-11-19-12-13/h1-2,5-7,9,11-12,20H,3-4,8,10,18H2
(3)Std. InChIKey: HJDJYXLTFIMZCX-UHFFFAOYSA-N

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