5-(chloromethyl)pyrimidin-2-amine

• ChemBase ID: 180032
• Molecular Formular: C5H6ClN3
• Molecular Mass: 143.57424
• Monoisotopic Mass: 143.02502489
• SMILES: c1(ncc(cn1)CCl)N
• Canonical SMILES: ClCc1cnc(nc1)N
• InChI: InChI=1S/C5H6ClN3/c6-1-4-2-8-5(7)9-3-4/h2-3H,1H2,(H2,7,8,9)
• InChIKey: BUKSRQOZLANPFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)pyrimidin-2-amine
• IUPAC Traditional name: 5-(chloromethyl)pyrimidin-2-amine
• Synonyms: 2-Amino-5-chloromethylpyrimidine

Database IDs

• CAS Number: 120747-86-6
• PubChem SID: 164235942
• PubChem CID: 23394218

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%