2-(2-chloroethyl)pyrazine hydrochloride

• ChemBase ID: 246216
• Molecular Formular: C6H8Cl2N2
• Molecular Mass: 179.04712
• Monoisotopic Mass: 178.00645363
• SMILES: n1c(CCCl)cncc1.Cl
• Canonical SMILES: ClCCc1cnccn1.Cl
• InChI: InChI=1S/C6H7ClN2.ClH/c7-2-1-6-5-8-3-4-9-6;/h3-5H,1-2H2;1H
• InChIKey: GUVKBZQIAQOBKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroethyl)pyrazine hydrochloride
• IUPAC Traditional name: 2-(2-chloroethyl)pyrazine hydrochloride
• Synonyms: 2-(2-chloroethyl)pyrazine hydrochloride

Database IDs

• MDL Number: MFCD23144252
• PubChem SID: 164302126
• PubChem CID: 71757918

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.44361192
• LogD (pH = 7.4): 0.44362748
• Log P: 0.4436277
• Molar Refractivity: 35.7883 cm^3
• Polarizability: 13.982057 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.429

Product Information

• Purity: 95%