1-benzothiophen-5-amine

• ChemBase ID: 89266
• Molecular Formular: C8H7NS
• Molecular Mass: 149.21288
• Monoisotopic Mass: 149.02992023
• SMILES: s1c2ccc(cc2cc1)N
• Canonical SMILES: Nc1ccc2c(c1)ccs2
• InChI: InChI=1S/C8H7NS/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5H,9H2
• InChIKey: ZUPYTANKWDPRDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzothiophen-5-amine
• IUPAC Traditional name: 1-benzothiophen-5-amine
• Synonyms: 1-Benzothiophen-5-amine; 5-Aminobenzo[b]thiophene; 1-benzothiophen-5-amine; Benzo[b]thiophen-5-ylamine; Benzo[b]thiophen-5-amine; 1-benzothien-5-ylamine

Database IDs

• CAS Number: 20532-28-9
• MDL Number: MFCD04115381
• PubChem SID: 162076147
• PubChem CID: 288032

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0099313
• LogD (pH = 7.4): 2.020212
• Log P: 2.0203447
• Molar Refractivity: 44.0985 cm^3
• Polarizability: 17.655584 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C; 72-73°C
• Partition Coefficient: 1.686
• Hydrophobicity(logP): 2.095

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%; 97%