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

• ChemBase ID: 266284
• Molecular Formular: C10H6N2O4S
• Molecular Mass: 250.23064
• Monoisotopic Mass: 250.00482768
• SMILES: c1(nc(sc1)c1cc([N+](=O)[O-])ccc1)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)c1scc(n1)C(=O)O
• InChI: InChI=1S/C10H6N2O4S/c13-10(14)8-5-17-9(11-8)6-2-1-3-7(4-6)12(15)16/h1-5H,(H,13,14)
• InChIKey: UBRRJFUWRWCSMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12114472
• PubChem SID: 164322194
• PubChem CID: 15274233

CALCULATED PROPERTIES

• Acid pKa: 3.17656
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.33866826
• LogD (pH = 7.4): -0.80965537
• Log P: 2.6402264
• Molar Refractivity: 70.5769 cm^3
• Polarizability: 22.722025 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 2.678

Product Information

• Purity: 95%