4-[(thiophen-2-ylformamido)methyl]benzoic acid

• ChemBase ID: 258979
• Molecular Formular: C13H11NO3S
• Molecular Mass: 261.29634
• Monoisotopic Mass: 261.04596422
• SMILES: C(=O)(c1sccc1)NCc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(c1cccs1)NCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H11NO3S/c15-12(11-2-1-7-18-11)14-8-9-3-5-10(6-4-9)13(16)17/h1-7H,8H2,(H,14,15)(H,16,17)
• InChIKey: LVOSKQRJWMNHIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(thiophen-2-ylformamido)methyl]benzoic acid
• IUPAC Traditional name: 4-[(thiophen-2-ylformamido)methyl]benzoic acid
• Synonyms: 4-[(thiophen-2-ylformamido)methyl]benzoic acid

Database IDs

• MDL Number: MFCD01100856
• PubChem SID: 164314889
• PubChem CID: 4308072

CALCULATED PROPERTIES

• Acid pKa: 4.0652275
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8955323
• LogD (pH = 7.4): -0.77797127
• Log P: 2.3424995
• Molar Refractivity: 68.7918 cm^3
• Polarizability: 25.636642 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 2.41

Product Information

• Purity: 95%