2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

• ChemBase ID: 18838
• Molecular Formular: C9H11NO2S
• Molecular Mass: 197.25414
• Monoisotopic Mass: 197.0510496
• SMILES: c1(c(sc2c1CCCC2)N)C(=O)O
• Canonical SMILES: OC(=O)c1c(N)sc2c1CCCC2
• InChI: InChI=1S/C9H11NO2S/c10-8-7(9(11)12)5-3-1-2-4-6(5)13-8/h1-4,10H2,(H,11,12)
• InChIKey: WYOLDVOOOYZSJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• IUPAC Traditional name: 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• Synonyms: 2-Amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic acid; 2-Amino-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid

Database IDs

• CAS Number: 5936-58-3
• MDL Number: MFCD00466265
• PubChem SID: 160982145
• PubChem CID: 3108410

CALCULATED PROPERTIES

• Acid pKa: 4.174195
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6398966
• LogD (pH = 7.4): -0.06781359
• Log P: 2.9830344
• Molar Refractivity: 51.7006 cm^3
• Polarizability: 19.000706 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%