2-amino-5-(thiophen-3-yl)benzoic acid

• ChemBase ID: 101862
• Molecular Formular: C11H9NO2S
• Molecular Mass: 219.25966
• Monoisotopic Mass: 219.03539953
• SMILES: c1(cc(c2cscc2)ccc1N)C(=O)O
• Canonical SMILES: OC(=O)c1cc(ccc1N)c1cscc1
• InChI: InChI=1S/C11H9NO2S/c12-10-2-1-7(5-9(10)11(13)14)8-3-4-15-6-8/h1-6H,12H2,(H,13,14)
• InChIKey: OWVZDKVAVIBQIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-(thiophen-3-yl)benzoic acid
• IUPAC Traditional name: 2-amino-5-(thiophen-3-yl)benzoic acid
• Synonyms: 2-Amino-5-thien-3-ylbenzoic acid

Database IDs

• CAS Number: 885268-34-8
• MDL Number: MFCD06409306
• PubChem SID: 162088727
• PubChem CID: 20099727

CALCULATED PROPERTIES

• Acid pKa: 4.7387476
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9573015
• LogD (pH = 7.4): 0.19214931
• Log P: 2.87957
• Molar Refractivity: 60.2566 cm^3
• Polarizability: 23.379942 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%