2-amino-4-(thiophen-3-yl)benzoic acid

• ChemBase ID: 297310
• Molecular Formular: C11H9NO2S
• Molecular Mass: 219.25966
• Monoisotopic Mass: 219.03539953
• SMILES: c1cc(c(cc1c1ccsc1)N)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1N)c1cscc1
• InChI: InChI=1S/C11H9NO2S/c12-10-5-7(8-3-4-15-6-8)1-2-9(10)11(13)14/h1-6H,12H2,(H,13,14)
• InChIKey: DEROVNREILSZBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(thiophen-3-yl)benzoic acid
• IUPAC Traditional name: 2-amino-4-(thiophen-3-yl)benzoic acid
• Synonyms: 2-Amino-4-(3-thienyl)benzoic acid

Database IDs

• CAS Number: 1096770-86-3
• MDL Number: MFCD07357340
• PubChem SID: 180682841
• PubChem CID: 46741365

CALCULATED PROPERTIES

• Acid pKa: 4.809288
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.008875
• LogD (pH = 7.4): 0.24636634
• Log P: 2.87957
• Molar Refractivity: 60.2566 cm^3
• Polarizability: 23.38688 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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%