(3-bromothiophen-2-yl)methanamine hydrochloride

• ChemBase ID: 265726
• Molecular Formular: C5H7BrClNS
• Molecular Mass: 228.53778
• Monoisotopic Mass: 226.91710991
• SMILES: c1(c(ccs1)Br)CN.Cl
• Canonical SMILES: NCc1sccc1Br.Cl
• InChI: InChI=1S/C5H6BrNS.ClH/c6-4-1-2-8-5(4)3-7;/h1-2H,3,7H2;1H
• InChIKey: PXEFLRLJPCFPRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromothiophen-2-yl)methanamine hydrochloride
• IUPAC Traditional name: (3-bromothiophen-2-yl)methanamine hydrochloride
• Synonyms: (3-bromothiophen-2-yl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD14705835
• PubChem SID: 164321636
• PubChem CID: 47002496

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0212243
• LogD (pH = 7.4): 0.48099396
• Log P: 1.7806482
• Molar Refractivity: 39.0441 cm^3
• Polarizability: 15.246416 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 1.645

Product Information

• Purity: 95%