2-(pyridin-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 24111
• Molecular Formular: C9H8N2O2S
• Molecular Mass: 208.23702
• Monoisotopic Mass: 208.03064851
• SMILES: N1=C(SCC1C(=O)O)c1cnccc1
• Canonical SMILES: OC(=O)C1CSC(=N1)c1cccnc1
• InChI: InChI=1S/C9H8N2O2S/c12-9(13)7-5-14-8(11-7)6-2-1-3-10-4-6/h1-4,7H,5H2,(H,12,13)
• InChIKey: LJGAQGZEJDQDAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(pyridin-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-pyrid-3-yl-4,5-dihydro-1,3-thiazole-4-carboxylic acid; 2-Pyridin-3-yl-4,5-dihydro-thiazole-4-carboxylic acid; 4-Carboxy-4,5-dihydro-2-(pyridin-3-yl)-1,3-thiazole; 3-(4-Carboxy-4,5-dihydro-1,3-thiazol-2-yl)pyridine; 4,5-Dihydro-2-(pyridin-3-yl)-1,3-thiazole-4-carboxylic acid 97%

Database IDs

• CAS Number: 116247-03-1
• MDL Number: MFCD02854711
• PubChem SID: 160987418
• PubChem CID: 3130734

CALCULATED PROPERTIES

• Acid pKa: 3.115776
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3202826
• LogD (pH = 7.4): -2.6005125
• Log P: -0.2362649
• Molar Refractivity: 53.24 cm^3
• Polarizability: 20.419233 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-188°C
• Flash Point: 227°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 97%