1-benzothiophen-3-amine hydrochloride

• ChemBase ID: 67926
• Molecular Formular: C8H8ClNS
• Molecular Mass: 185.67382
• Monoisotopic Mass: 185.00659794
• SMILES: Nc1c2c(sc1)cccc2.Cl
• Canonical SMILES: Nc1csc2c1cccc2.Cl
• InChI: InChI=1S/C8H7NS.ClH/c9-7-5-10-8-4-2-1-3-6(7)8;/h1-5H,9H2;1H
• InChIKey: DDITYYPIADDMFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzothiophen-3-amine hydrochloride
• IUPAC Traditional name: 1-benzothiophen-3-amine hydrochloride
• Synonyms: Benzo[b]thiophen-3-ylamine hydrochloride

Database IDs

• CAS Number: 3394-36-3
• MDL Number: MFCD18157696
• PubChem SID: 162033661
• PubChem CID: 12293663

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0203447
• LogD (pH = 7.4): 2.0203447
• Log P: 2.0203447
• Molar Refractivity: 44.0985 cm^3
• Polarizability: 17.63938 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%