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

• ChemBase ID: 124118
• Molecular Formular: C13H14ClNO2S
• Molecular Mass: 283.77376
• Monoisotopic Mass: 283.04337737
• SMILES: C(=O)(c1ccc(cc1)CNCc1sccc1)O.Cl
• Canonical SMILES: OC(=O)c1ccc(cc1)CNCc1cccs1.Cl
• InChI: InChI=1S/C13H13NO2S.ClH/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);1H
• InChIKey: SKKQANCRTJHLNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218471
• PubChem CID: 2989375

CALCULATED PROPERTIES

• Acid pKa: 3.8167262
• 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
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl