(5-bromo-1-benzothiophen-3-yl)methanamine hydrochloride

• ChemBase ID: 64943
• Molecular Formular: C9H9BrClNS
• Molecular Mass: 278.59646
• Monoisotopic Mass: 276.93275997
• SMILES: c1(ccc2scc(c2c1)CN)Br.Cl
• Canonical SMILES: NCc1csc2c1cc(Br)cc2.Cl
• InChI: InChI=1S/C9H8BrNS.ClH/c10-7-1-2-9-8(3-7)6(4-11)5-12-9;/h1-3,5H,4,11H2;1H
• InChIKey: FNRMMKSEZJLOTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromo-1-benzothiophen-3-yl)methanamine hydrochloride
• IUPAC Traditional name: (5-bromo-1-benzothiophen-3-yl)methanamine hydrochloride
• Synonyms: (5-Bromobenzo[b]thiophen-3-yl)methanamine hydrochloride

Database IDs

• CAS Number: 744985-64-6
• MDL Number: MFCD10699250
• PubChem SID: 162030682
• PubChem CID: 44118203

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.22758213
• LogD (pH = 7.4): 0.8246756
• Log P: 2.7437916
• Molar Refractivity: 55.4943 cm^3
• Polarizability: 22.551907 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%