(5-bromothiophen-2-yl)methanamine hydrochloride

• ChemBase ID: 255387
• Molecular Formular: C5H7BrClNS
• Molecular Mass: 228.53778
• Monoisotopic Mass: 226.91710991
• SMILES: s1c(ccc1CN)Br.Cl
• Canonical SMILES: NCc1ccc(s1)Br.Cl
• InChI: InChI=1S/C5H6BrNS.ClH/c6-5-2-1-4(3-7)8-5;/h1-2H,3,7H2;1H
• InChIKey: DWYVWUCEDHIAMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromothiophen-2-yl)methanamine hydrochloride
• IUPAC Traditional name: (5-bromothiophen-2-yl)methanamine hydrochloride
• Synonyms: (5-bromothien-2-yl)methylamine hydrochloride; C-(5-Bromo-thiophen-2-yl)-methylamine hydrochloride

Database IDs

• CAS Number: 1001414-56-7
• MDL Number: MFCD08752581
• PubChem SID: 164311297
• PubChem CID: 42888202

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8568736
• LogD (pH = 7.4): 0.64325786
• Log P: 1.9466442
• Molar Refractivity: 38.204 cm^3
• Polarizability: 15.276977 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256 - 258°C
• Hydrophobicity(logP): 1.645

Product Information

• Purity: 95%; 96%