2-(chloromethyl)-4-methylpyrimidine

• ChemBase ID: 242832
• Molecular Formular: C6H7ClN2
• Molecular Mass: 142.58618
• Monoisotopic Mass: 142.02977591
• SMILES: n1c(nccc1C)CCl
• Canonical SMILES: Cc1ccnc(n1)CCl
• InChI: InChI=1S/C6H7ClN2/c1-5-2-3-8-6(4-7)9-5/h2-3H,4H2,1H3
• InChIKey: KIXTVKIOVXMYGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-4-methylpyrimidine
• IUPAC Traditional name: 2-(chloromethyl)-4-methylpyrimidine
• Synonyms: 2-(chloromethyl)-4-methylpyrimidine

Database IDs

• CAS Number: 78060-44-3
• MDL Number: MFCD10697342
• PubChem SID: 164298742
• PubChem CID: 12877372

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3325866
• LogD (pH = 7.4): 1.3326306
• Log P: 1.3326312
• Molar Refractivity: 36.6914 cm^3
• Polarizability: 13.985008 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.749

Product Information

• Purity: 95%; 98%