CAS No.768322-42-5,(S)-4,5,6,7-Tetrahydro-3-phenylmethyl-3H-imidazo[4,5-c]pyridine-6-carboxylic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	768322-42-5
Name:	(S)-4,5,6,7-Tetrahydro-3-phenylmethyl-3H-imidazo[4,5-c]pyridine-6-carboxylic acid

Formula:	C₁₄H₁₅N₃O₂
Molecular Weight:	257.292
Synonyms:	3H-Imidazo[4,5-c]pyridine-6-carboxylicacid, 4,5,6,7-tetrahydro-3-(phenylmethyl)-, (S)- (9CI);(6S)-3-benzyl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid;3H-imidazo[4,5-c]pyridine-6-carboxylic acid, 4,5,6,7-tetrahydro-3-(phenylmethyl)-, (6S)-;4,5,6,7-tetrahydro-3-(phenylmethyl)-(S)-3H-Imidazo[4,5-c]pyridine-6-carboxylic acid;
Density:	1.374 g/cm³
Melting Point:	1.37
Boiling Point:	542.046 °C at 760 mmHg
Flash Point:	281.62 °C
PSA:	67.15000
LogP:	1.35910

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Specification

The (S)-4,5,6,7-Tetrahydro-3-phenylmethyl-3H-imidazo[4,5-c]pyridine-6-carboxylic acid, with the CAS registry number 768322-42-5, has the systematic name of (6S)-3-benzyl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₁₄H₁₅N₃O₂.

The characteristics of (S)-4,5,6,7-Tetrahydro-3-phenylmethyl-3H-imidazo[4,5-c]pyridine-6-carboxylic acid are as followings: (1)ACD/LogP: 0.55; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 67.15 Å²; (11)Index of Refraction: 1.685; (12)Molar Refractivity: 71.186 cm³; (13)Molar Volume: 187.253 cm³; (14)Polarizability: 28.22×10^-24cm³; (15)Surface Tension: 57.429 dyne/cm; (16)Density: 1.374 g/cm³; (17)Flash Point: 281.62 °C; (18)Enthalpy of Vaporization: 86.308 kJ/mol; (19)Boiling Point: 542.046 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: OC(=O)[C@@H]2Cc3ncn(Cc1ccccc1)c3CN2
(2)InChI: InChI=1/C14H15N3O2/c18-14(19)12-6-11-13(7-15-12)17(9-16-11)8-10-4-2-1-3-5-10/h1-5,9,12,15H,6-8H2,(H,18,19)/t12-/m0/s1
(3)InChIKey: SVZOSNIYDNSUMW-LBPRGKRZBJ