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

• ChemBase ID: 90745
• Molecular Formular: C6H7BrCl2N2
• Molecular Mass: 257.94318
• Monoisotopic Mass: 255.91696559
• SMILES: n1c(c(cc(c1)Cl)Br)CN.Cl
• Canonical SMILES: NCc1ncc(cc1Br)Cl.Cl
• InChI: InChI=1S/C6H6BrClN2.ClH/c7-5-1-4(8)3-10-6(5)2-9;/h1,3H,2,9H2;1H
• InChIKey: KFCMZNYWAVOTOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162104812
• PubChem CID: 53395598

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2681233
• LogD (pH = 7.4): 0.38312504
• Log P: 1.335611
• Molar Refractivity: 44.2799 cm^3
• Polarizability: 17.604012 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