(4-bromothiophen-2-yl)methanamine hydrochloride

• ChemBase ID: 64610
• Molecular Formular: C5H7BrClNS
• Molecular Mass: 228.53778
• Monoisotopic Mass: 226.91710991
• SMILES: c1c(scc1Br)CN.Cl
• Canonical SMILES: NCc1cc(cs1)Br.Cl
• InChI: InChI=1S/C5H6BrNS.ClH/c6-4-1-5(2-7)8-3-4;/h1,3H,2,7H2;1H
• InChIKey: SBISERAPPQVAIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromothiophen-2-yl)methanamine hydrochloride
• IUPAC Traditional name: (4-bromothiophen-2-yl)methanamine hydrochloride
• Synonyms: (4-Bromothiophen-2-yl)methanamine hydrochloride

Database IDs

• CAS Number: 479090-38-5
• MDL Number: MFCD09878584
• PubChem SID: 162030349
• PubChem CID: 44118266

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.059242
• LogD (pH = 7.4): 0.38869032
• Log P: 1.7806482
• Molar Refractivity: 39.0441 cm^3
• Polarizability: 15.245621 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%