(5-bromo-3-fluoropyridin-2-yl)methanamine hydrochloride

• ChemBase ID: 93849
• Molecular Formular: C6H7BrClFN2
• Molecular Mass: 241.4885832
• Monoisotopic Mass: 239.94651613
• SMILES: n1c(c(cc(c1)Br)F)CN.Cl
• Canonical SMILES: NCc1ncc(cc1F)Br.Cl
• InChI: InChI=1S/C6H6BrFN2.ClH/c7-4-1-5(8)6(2-9)10-3-4;/h1,3H,2,9H2;1H
• InChIKey: QMRJGDGPGDSYMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromo-3-fluoropyridin-2-yl)methanamine hydrochloride
• IUPAC Traditional name: (5-bromo-3-fluoropyridin-2-yl)methanamine hydrochloride
• Synonyms: (5-Bromo-3-fluoropyridin-2-yl)methylamine hydrochloride; 2-(Aminomethyl)-5-bromo-3-fluoropyridine hydrochloride

Database IDs

• CAS Number: 1257535-19-5
• MDL Number: MFCD17214208
• PubChem SID: 162080509
• PubChem CID: 53395624

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5796528
• LogD (pH = 7.4): 0.10948424
• Log P: 0.8742683
• Molar Refractivity: 39.6915 cm^3
• Polarizability: 15.467985 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold