1-benzothiophen-5-amine hydrochloride

• ChemBase ID: 229803
• Molecular Formular: C8H8ClNS
• Molecular Mass: 185.67382
• Monoisotopic Mass: 185.00659794
• SMILES: c12c(scc1)ccc(c2)N.Cl
• Canonical SMILES: Nc1ccc2c(c1)ccs2.Cl
• InChI: InChI=1S/C8H7NS.ClH/c9-7-1-2-8-6(5-7)3-4-10-8;/h1-5H,9H2;1H
• InChIKey: NJHJGTUTXHKGKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzothiophen-5-amine hydrochloride
• IUPAC Traditional name: 1-benzothiophen-5-amine hydrochloride
• Synonyms: 1-benzothien-5-ylamine hydrochloride

Database IDs

• CAS Number: 20532-28-9
• MDL Number: MFCD08505609
• PubChem SID: 164285713
• PubChem CID: 16336012

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: 295 - 297°C
• Hydrophobicity(logP): 2.095

Product Information

• Purity: 95%
• Salt Data: HCl