1-benzothiophen-3-ylmethanamine hydrochloride

• ChemBase ID: 80593
• Molecular Formular: C9H10ClNS
• Molecular Mass: 199.7004
• Monoisotopic Mass: 199.02224801
• SMILES: s1cc(c2c1cccc2)CN.Cl
• Canonical SMILES: NCc1csc2c1cccc2.Cl
• InChI: InChI=1S/C9H9NS.ClH/c10-5-7-6-11-9-4-2-1-3-8(7)9;/h1-4,6H,5,10H2;1H
• InChIKey: MIAPJPCDRSPNPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzothiophen-3-ylmethanamine hydrochloride
• IUPAC Traditional name: 1-benzothiophen-3-ylmethanamine hydrochloride
• Synonyms: Benzo[b]thiophen-3-ylmethylamine hydrochloride; 1-benzothiophen-3-ylmethylamine hydrochloride; 1-benzothiophen-3-ylmethanamine hydrochloride

Database IDs

• CAS Number: 55810-74-7
• MDL Number: MFCD01566652
• PubChem SID: 162067713
• PubChem CID: 2776346

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.99694
• LogD (pH = 7.4): 0.05173577
• Log P: 1.975039
• Molar Refractivity: 47.8715 cm^3
• Polarizability: 19.912863 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252 - 254°C
• Hydrophobicity(logP): 2.124

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%