2-(4-nitrophenyl)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 266282
• Molecular Formular: C10H6N2O4S
• Molecular Mass: 250.23064
• Monoisotopic Mass: 250.00482768
• SMILES: c1(nc(sc1)c1ccc([N+](=O)[O-])cc1)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)c1scc(n1)C(=O)O
• InChI: InChI=1S/C10H6N2O4S/c13-10(14)8-5-17-9(11-8)6-1-3-7(4-2-6)12(15)16/h1-5H,(H,13,14)
• InChIKey: IBVCOHAMYOJGBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitrophenyl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(4-nitrophenyl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(4-nitrophenyl)-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD01936230
• PubChem SID: 164322192
• PubChem CID: 1473825

CALCULATED PROPERTIES

• Acid pKa: 3.1765044
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3386991
• LogD (pH = 7.4): -0.8096499
• Log P: 2.6402264
• Molar Refractivity: 70.5769 cm^3
• Polarizability: 22.722862 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 2.678

Product Information

• Purity: 95%