4-{[(thiophen-3-ylmethyl)amino]methyl}benzoic acid

• ChemBase ID: 312149
• Molecular Formular: C13H13NO2S
• Molecular Mass: 247.31282
• Monoisotopic Mass: 247.06669966
• SMILES: C(=O)(c1ccc(cc1)CNCc1cscc1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)CNCc1cscc1
• InChI: InChI=1S/C13H13NO2S/c15-13(16)12-3-1-10(2-4-12)7-14-8-11-5-6-17-9-11/h1-6,9,14H,7-8H2,(H,15,16)
• InChIKey: JHQXASBGCGEOFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(thiophen-3-ylmethyl)amino]methyl}benzoic acid
• IUPAC Traditional name: 4-{[(thiophen-3-ylmethyl)amino]methyl}benzoic acid
• Synonyms: 4-{[(3-thienylmethyl)amino]methyl}benzoic acid hydrochloride

Database IDs

• CAS Number: 881441-17-4
• MDL Number: MFCD07363000

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.21735533
• LogD (pH = 7.4): 0.20914288
• Log P: 0.22199455
• Molar Refractivity: 68.2806 cm^3
• Polarizability: 26.10032 Å^3
• Polar Surface Area: 49.33 Å^2