2-(chloromethyl)-5-methylpyrimidine hydrochloride

• ChemBase ID: 235995
• Molecular Formular: C6H8Cl2N2
• Molecular Mass: 179.04712
• Monoisotopic Mass: 178.00645363
• SMILES: n1c(ncc(c1)C)CCl.Cl
• Canonical SMILES: ClCc1ncc(cn1)C.Cl
• InChI: InChI=1S/C6H7ClN2.ClH/c1-5-3-8-6(2-7)9-4-5;/h3-4H,2H2,1H3;1H
• InChIKey: HTCRCIHHNQXFGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-methylpyrimidine hydrochloride
• IUPAC Traditional name: 2-(chloromethyl)-5-methylpyrimidine hydrochloride
• Synonyms: 2-(chloromethyl)-5-methylpyrimidine hydrochloride

Database IDs

• CAS Number: 1384430-75-4
• MDL Number: MFCD22196490
• PubChem SID: 164291905
• PubChem CID: 57345872

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6317055
• LogD (pH = 7.4): 1.6317102
• Log P: 1.6317102
• Molar Refractivity: 37.1411 cm^3
• Polarizability: 13.986671 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%; 95+%; 97%