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

• ChemBase ID: 13601
• Molecular Formular: C9H12N2OS
• Molecular Mass: 196.26938
• Monoisotopic Mass: 196.06703401
• SMILES: c1(c(sc2c1CCCC2)N)C(=O)N
• Canonical SMILES: NC(=O)c1c(N)sc2c1CCCC2
• InChI: InChI=1S/C9H12N2OS/c10-8(12)7-5-3-1-2-4-6(5)13-9(7)11/h1-4,11H2,(H2,10,12)
• InChIKey: FFAKFORHXDNYEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4815-28-5
• MDL Number: MFCD00111277
• PubChem SID: 160976908
• PubChem CID: 290223

CALCULATED PROPERTIES

• Acid pKa: 15.380823
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1760914
• LogD (pH = 7.4): 2.1760917
• Log P: 2.1760917
• Molar Refractivity: 53.5228 cm^3
• Polarizability: 19.475174 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Partition Coefficient: 0.729
• Hydrophobicity(logP): 1.77

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%