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31112-90-0

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Basic Information
CAS No.: 31112-90-0
Name: (2-Pyridin-3-yl-1,3-thiazol-4-yl)acetic acid
Molecular Structure:
Molecular Structure of 31112-90-0 ((2-Pyridin-3-yl-1,3-thiazol-4-yl)acetic acid)
Formula: C10H8N2O2S
Molecular Weight: 220.25
Synonyms: 2-(2-Pyridin-3-yl-1,3-thiazol-4-yl)acetate;(2-Pyridin-3-yl-thiazol-4-yl)-acetic acid;
Density: 1.393g/cm3
Boiling Point: 457.8 °C at 760 mmHg
Flash Point: 230.7 °C
PSA: 91.32000
LogP: 1.83220
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Specification

The (2-Pyridin-3-yl-1,3-thiazol-4-yl)acetic acid, with the CAS registry number of 31112-90-0, is also known as (2-Pyridin-3-yl-thiazol-4-yl)-acetic acid. This chemical's molecular formula is C10H8N2O2S and molecular weight is 220.25. What's more, its IUPAC name is 2-(2-Pyridin-3-yl-1,3-thiazol-4-yl)acetate.

Physical properties about (2-Pyridin-3-yl-1,3-thiazol-4-yl)acetic acid are: (1)ACD/LogP: 1.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.64; (4)ACD/LogD (pH 7.4): -2.32; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.84; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 91.32 Å2; (13)Flash Point: 230.7 °C; (14)Enthalpy of Vaporization: 75.66 kJ/mol; (15)Boiling Point: 457.8 °C at 760 mmHg; (16)Vapour Pressure: 3.56E-09 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [O-]C(=O)Cc1nc(sc1)c2cnccc2
(2) InChI: InChI=1/C10H8N2O2S/c13-9(14)4-8-6-15-10(12-8)7-2-1-3-11-5-7/h1-3,5-6H,4H2,(H,13,14)/p-1
(3) InChIKey: ZKEORNUIZYBTGA-REWHXWOFAF