5-(chloromethyl)pyrimidin-2-amine hydrochloride

• ChemBase ID: 804611
• Molecular Formular: C5H7Cl2N3
• Molecular Mass: 180.03518
• Monoisotopic Mass: 179.0017026
• SMILES: Cl.c1(cnc(nc1)N)CCl
• Canonical SMILES: ClCc1cnc(nc1)N.Cl
• InChI: InChI=1S/C5H6ClN3.ClH/c6-1-4-2-8-5(7)9-3-4;/h2-3H,1H2,(H2,7,8,9);1H
• InChIKey: HZCDXBZHIFMCGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)pyrimidin-2-amine hydrochloride
• IUPAC Traditional name: 5-(chloromethyl)pyrimidin-2-amine hydrochloride
• Synonyms: 2-AMINO-5-CHLOROMETHYLPYRIMIDINE HYDROCHLORIDE

Database IDs

• CAS Number: 120747-86-6

CALCULATED PROPERTIES

• Acid pKa: 16.580523
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4844412
• LogD (pH = 7.4): 0.48680735
• Log P: 0.48683763
• Molar Refractivity: 37.2356 cm^3
• Polarizability: 13.392671 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%