4-(thiophene-2-amido)benzoic acid

• ChemBase ID: 30095
• Molecular Formular: C12H9NO3S
• Molecular Mass: 247.26976
• Monoisotopic Mass: 247.03031415
• SMILES: C(=O)(c1sccc1)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(c1cccs1)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C12H9NO3S/c14-11(10-2-1-7-17-10)13-9-5-3-8(4-6-9)12(15)16/h1-7H,(H,13,14)(H,15,16)
• InChIKey: MFWXTLPJAFKOSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(thiophene-2-amido)benzoic acid
• IUPAC Traditional name: 4-(thiophene-2-amido)benzoic acid
• Synonyms: 4-[(Thiophene-2-carbonyl)-amino]-benzoic acid; 4-[(thien-2-ylcarbonyl)amino]benzoic acid

Database IDs

• CAS Number: 25700-63-4
• MDL Number: MFCD00587595
• PubChem SID: 160993402
• PubChem CID: 746807

CALCULATED PROPERTIES

• Acid pKa: 4.1519732
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.271355
• LogD (pH = 7.4): -0.43000647
• Log P: 2.6355948
• Molar Refractivity: 65.7376 cm^3
• Polarizability: 23.986012 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): 2.432

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%