3-amino-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 89259
• Molecular Formular: C9H7NO2S
• Molecular Mass: 193.22238
• Monoisotopic Mass: 193.01974947
• SMILES: s1c(c(c2c1cccc2)N)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1N)cccc2
• InChI: InChI=1S/C9H7NO2S/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12/h1-4H,10H2,(H,11,12)
• InChIKey: AWUMBCKNGJAKOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 3-amino-1-benzothiophene-2-carboxylic acid
• Synonyms: 3-Amino-2-carboxybenzo[b]thiophene; 3-Amino-1-benzothiophene-2-carboxylic acid; 3-Aminobenzo[b]thiophene-2-carboxylic acid

Database IDs

• CAS Number: 40142-71-0
• MDL Number: MFCD04035724
• PubChem SID: 162076141
• PubChem CID: 2736849

CALCULATED PROPERTIES

• Acid pKa: 4.1045327
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0509492
• LogD (pH = 7.4): -0.63571733
• Log P: 2.460367
• Molar Refractivity: 51.1388 cm^3
• Polarizability: 19.964878 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold