(6-bromopyridin-3-yl)methanamine hydrochloride

• ChemBase ID: 289446
• Molecular Formular: C6H8BrClN2
• Molecular Mass: 223.49812
• Monoisotopic Mass: 221.95593795
• SMILES: Cl.NCc1ccc(Br)nc1
• Canonical SMILES: NCc1ccc(nc1)Br.Cl
• InChI: InChI=1S/C6H7BrN2.ClH/c7-6-2-1-5(3-8)4-9-6;/h1-2,4H,3,8H2;1H
• InChIKey: PINSZHNSESAQNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-bromopyridin-3-yl)methanamine hydrochloride
• IUPAC Traditional name: (6-bromopyridin-3-yl)methanamine hydrochloride
• Synonyms: (6-Bromopyridin-3-yl)methanamine hydrochloride; C-(6-Bromo-pyridin-3-yl)-methylamine hydrochloride

Database IDs

• CAS Number: 1220040-20-9; 857220-13-4
• PubChem SID: 180674977
• PubChem CID: 53414918

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0759706
• LogD (pH = 7.4): -0.8445186
• Log P: 0.85561645
• Molar Refractivity: 40.8395 cm^3
• Polarizability: 15.65758 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 96%