4-{[(thiophen-2-ylmethyl)amino]methyl}benzoic acid

• ChemBase ID: 312121
• Molecular Formular: C13H13NO2S
• Molecular Mass: 247.31282
• Monoisotopic Mass: 247.06669966
• SMILES: C(=O)(c1ccc(cc1)CNCc1sccc1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)CNCc1cccs1
• InChI: InChI=1S/C13H13NO2S/c15-13(16)11-5-3-10(4-6-11)8-14-9-12-2-1-7-17-12/h1-7,14H,8-9H2,(H,15,16)
• InChIKey: IEUAXLUYYGHMLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(thiophen-2-ylmethyl)amino]methyl}benzoic acid
• IUPAC Traditional name: 4-{[(thiophen-2-ylmethyl)amino]methyl}benzoic acid
• Synonyms: 4-{[(2-thienylmethyl)amino]methyl}benzoic acid hydrochloride

Database IDs

• CAS Number: 775293-37-3
• MDL Number: MFCD06634520

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3504594
• LogD (pH = 7.4): 0.33798796
• Log P: 0.35493985
• Molar Refractivity: 68.0647 cm^3
• Polarizability: 26.102915 Å^3
• Polar Surface Area: 49.33 Å^2