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

• ChemBase ID: 312238
• Molecular Formular: C12H11NO2S
• Molecular Mass: 233.28624
• Monoisotopic Mass: 233.0510496
• SMILES: c1(C(=O)O)c(NCc2sccc2)cccc1
• Canonical SMILES: OC(=O)c1ccccc1NCc1cccs1
• InChI: InChI=1S/C12H11NO2S/c14-12(15)10-5-1-2-6-11(10)13-8-9-4-3-7-16-9/h1-7,13H,8H2,(H,14,15)
• InChIKey: UUIJUBCAVOCEEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 18210-20-3
• MDL Number: MFCD02600726

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4547083
• LogD (pH = 7.4): 0.6802979
• Log P: 3.3909614
• Molar Refractivity: 65.0105 cm^3
• Polarizability: 23.892305 Å^3
• Polar Surface Area: 49.33 Å^2