2-(chloromethyl)-5-methylpyrazine hydrochloride

• ChemBase ID: 270545
• Molecular Formular: C6H8Cl2N2
• Molecular Mass: 179.04712
• Monoisotopic Mass: 178.00645363
• SMILES: n1c(cnc(c1)C)CCl.Cl
• Canonical SMILES: Cc1cnc(cn1)CCl.Cl
• InChI: InChI=1S/C6H7ClN2.ClH/c1-5-3-9-6(2-7)4-8-5;/h3-4H,2H2,1H3;1H
• InChIKey: XCGNTLZPQQWVOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17480419
• PubChem SID: 164326455
• PubChem CID: 50988183

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.33797
• LogD (pH = 7.4): 0.33798492
• Log P: 0.3379851
• Molar Refractivity: 35.6804 cm^3
• Polarizability: 13.981828 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%