2-(chloromethyl)-5-methylpyrazine

• ChemBase ID: 266912
• Molecular Formular: C6H7ClN2
• Molecular Mass: 142.58618
• Monoisotopic Mass: 142.02977591
• SMILES: n1c(cnc(c1)C)CCl
• Canonical SMILES: Cc1cnc(cn1)CCl
• InChI: InChI=1S/C6H7ClN2/c1-5-3-9-6(2-7)4-8-5/h3-4H,2H2,1H3
• InChIKey: DDGKEWIOOGLGAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 81831-68-7
• MDL Number: MFCD10697788
• PubChem SID: 164322822
• PubChem CID: 13221025

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%; 98%