2-amino-4-(thiophen-2-yl)benzoic acid

• ChemBase ID: 297244
• Molecular Formular: C11H9NO2S
• Molecular Mass: 219.25966
• Monoisotopic Mass: 219.03539953
• SMILES: c1cc(sc1)c1ccc(c(c1)N)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1N)c1cccs1
• InChI: InChI=1S/C11H9NO2S/c12-9-6-7(10-2-1-5-15-10)3-4-8(9)11(13)14/h1-6H,12H2,(H,13,14)
• InChIKey: RWXQPMJFVHLSST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(thiophen-2-yl)benzoic acid
• IUPAC Traditional name: 2-amino-4-(thiophen-2-yl)benzoic acid
• Synonyms: 2-Amino-4-(2-thienyl)benzoic acid

Database IDs

• CAS Number: 948006-04-0
• MDL Number: MFCD07357339
• PubChem SID: 180682775
• PubChem CID: 46741364

CALCULATED PROPERTIES

• Acid pKa: 4.7234163
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9463879
• LogD (pH = 7.4): 0.18044715
• Log P: 2.8762763
• Molar Refractivity: 60.0407 cm^3
• Polarizability: 23.392565 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229-232°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%