4-Thiazolecarboxylicacid, 4,5-dihydro-2-(3-pyridinyl)- supplier

Name
2-PYRID-3-YL-4,5-DIHYDRO-1,3-THIAZOLE-4-CARBOXYLIC ACID
EINECS
CAS No. 116247-03-1
Article Data2
CAS DataBase
Density 1.49 g/cm³
Solubility
Melting Point 180 °C
Formula C₉H₈N₂O₂S
Boiling Point 452.1 °C at 760 mmHg
Molecular Weight 208.241
Flash Point 227.2 °C
Transport Information
Appearance
Safety
Risk Codes Xi:Irritant;
Molecular Structure
Hazard Symbols Xi
Synonyms 2-(pyridin-3-yl)-4,5-dihydrothiazole-4-carboxylic acid;
PSA 87.85000
LogP 0.46380

4-Thiazolecarboxylicacid, 4,5-dihydro-2-(3-pyridinyl)- Specification

The 4-Thiazolecarboxylicacid, 4,5-dihydro-2-(3-pyridinyl)-, with the CAS registry number 116247-03-1, is also known as 2-(pyridin-3-yl)-4,5-dihydrothiazole-4-carboxylic acid. This chemical's molecular formula is C₉H₈N₂O₂S and molecular weight is 208.24. What's more, its systematic name is 2-pyridin-3-yl-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Physical properties of 4-Thiazolecarboxylicacid, 4,5-dihydro-2-(3-pyridinyl)- are: (1)ACD/LogP: -0.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.97; (4)ACD/LogD (pH 7.4): -4.3; (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): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 76.85 Å²; (13)Index of Refraction: 1.714; (14)Molar Refractivity: 54.54 cm³; (15)Molar Volume: 138.9 cm³; (16)Polarizability: 21.62×10^-24 cm³; (17)Surface Tension: 63.7 dyne/cm; (18)Density: 1.49 g/cm³; (19)Flash Point: 227.2 °C; (20)Enthalpy of Vaporization: 74.95 kJ/mol; (21)Boiling Point: 452.1 °C at 760 mmHg; (22)Vapour Pressure: 5.83×10^-9 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C1/N=C(\SC1)c2cnccc2
(2)InChI: InChI=1/C9H8N2O2S/c12-9(13)7-5-14-8(11-7)6-2-1-3-10-4-6/h1-4,7H,5H2,(H,12,13)
(3)InChIKey: LJGAQGZEJDQDAU-UHFFFAOYAR

Product Name

2-PYRID-3-YL-4,5-DIHYDRO-1,3-THIAZOLE-4-CARBOXYLIC ACID

4-Thiazolecarboxylicacid, 4,5-dihydro-2-(3-pyridinyl)- Specification

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