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

• ChemBase ID: 93844
• Molecular Formular: C6H7BrClFN2
• Molecular Mass: 241.4885832
• Monoisotopic Mass: 239.94651613
• SMILES: n1c(c(cc(c1)F)Br)CN.Cl
• Canonical SMILES: NCc1ncc(cc1Br)F.Cl
• InChI: InChI=1S/C6H6BrFN2.ClH/c7-5-1-4(8)3-10-6(5)2-9;/h1,3H,2,9H2;1H
• InChIKey: QUYLODHOBQNZEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17214199
• PubChem SID: 162080506
• PubChem CID: 53395618

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7319291
• LogD (pH = 7.4): -0.08168983
• Log P: 0.8742683
• Molar Refractivity: 39.6915 cm^3
• Polarizability: 15.468953 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