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4-Piperidinecarboxylicacid, 1-(1H-indol-3-ylmethyl)- (100957-76-4)

Identification
Name:4-Piperidinecarboxylicacid, 1-(1H-indol-3-ylmethyl)-
Synonyms:Isonipecoticacid, 1-(indol-3-ylmethyl)- (6CI)
CAS:100957-76-4
Molecular Formula: C15H18 N2 O2
Molecular Weight: 258.32
InChI: InChI=1/C15H18N2O2/c18-15(19)11-5-7-17(8-6-11)10-12-9-16-14-4-2-1-3-13(12)14/h1-4,9,11,16H,5-8,10H2,(H,18,19)
Molecular Structure: (C15H18N2O2) Isonipecoticacid, 1-(indol-3-ylmethyl)- (6CI)
Properties
Density:1.288 g/cm3
Refractive index:1.661
Specification:

The 1-(1H-Indol-3-ylmethyl)piperidine-4-carboxylic acid, with the CAS registry number 100957-76-4, is also called 4-Piperidinecarboxylic acid, 1-(1H-indol-3-ylmethyl)-. And the molecular formula of the chemical is C15H18N2O2.

The characteristics of 1-(1H-Indol-3-ylmethyl)piperidine-4-carboxylic acid are as followings: (1)ACD/LogP: 1.66; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 42.23 Å2; (7)Index of Refraction: 1.661; (8)Molar Refractivity: 74.17 cm3; (9)Molar Volume: 200.5 cm3; (10)Polarizability: 29.4×10-24cm3; (11)Surface Tension: 64.1 dyne/cm; (12)Density: 1.288 g/cm3; (13)Flash Point: 241.9 °C; (14)Enthalpy of Vaporization: 77.96 kJ/mol; (15)Boiling Point: 476.4 °C at 760 mmHg; (16)Vapour Pressure: 6.97E-10 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [O-]C(=O)C1CC[NH+](CC1)Cc3c2ccccc2nc3
(2)InChI: InChI=1/C15H18N2O2/c18-15(19)11-5-7-17(8-6-11)10-12-9-16-14-4-2-1-3-13(12)14/h1-4,9,11,16H,5-8,10H2,(H,18,19)
(3)InChIKey: QNHYWDRTEHWTAR-UHFFFAOYAX

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