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

• ChemBase ID: 12530
• Molecular Formular: C12H11NO2S
• Molecular Mass: 233.28624
• Monoisotopic Mass: 233.0510496
• SMILES: c1cc(sc1)CNc1ccc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)NCc1cccs1
• InChI: InChI=1S/C12H11NO2S/c14-12(15)9-3-5-10(6-4-9)13-8-11-2-1-7-16-11/h1-7,13H,8H2,(H,14,15)
• InChIKey: SHTQXYWTNXSOLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(thiophen-2-ylmethyl)amino]benzoic acid
• IUPAC Traditional name: 4-[(thiophen-2-ylmethyl)amino]benzoic acid
• Synonyms: 4-[(Thiophen-2-ylmethyl)-amino]-benzoic acid

Database IDs

• MDL Number: MFCD00475037
• PubChem SID: 160975837
• PubChem CID: 744861

CALCULATED PROPERTIES

• Acid pKa: 4.7269235
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8952098
• LogD (pH = 7.4): 0.11851854
• Log P: 2.7409613
• Molar Refractivity: 65.0105 cm^3
• Polarizability: 23.890324 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false