3-[(thiophen-2-ylmethyl)amino]benzoic acid

• ChemBase ID: 312236
• Molecular Formular: C12H11NO2S
• Molecular Mass: 233.28624
• Monoisotopic Mass: 233.0510496
• SMILES: C(=O)(c1cc(NCc2sccc2)ccc1)O
• Canonical SMILES: OC(=O)c1cccc(c1)NCc1cccs1
• InChI: InChI=1S/C12H11NO2S/c14-12(15)9-3-1-4-10(7-9)13-8-11-5-2-6-16-11/h1-7,13H,8H2,(H,14,15)
• InChIKey: NLPALFQBTRMEPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(thiophen-2-ylmethyl)amino]benzoic acid
• IUPAC Traditional name: 3-[(thiophen-2-ylmethyl)amino]benzoic acid
• Synonyms: 3-[(2-thienylmethyl)amino]benzoic acid

Database IDs

• CAS Number: 869947-84-2
• MDL Number: MFCD04528207

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9239851
• LogD (pH = 7.4): 0.15223086
• Log P: 2.6047413
• Molar Refractivity: 65.0105 cm^3
• Polarizability: 23.891037 Å^3
• Polar Surface Area: 49.33 Å^2