2-chloro-3-[(2-methoxyphenyl)methyl]pyrazine

• ChemBase ID: 33555
• Molecular Formular: C12H11ClN2O
• Molecular Mass: 234.68154
• Monoisotopic Mass: 234.05599066
• SMILES: c1(c(nccn1)Cl)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cc1nccnc1Cl
• InChI: InChI=1S/C12H11ClN2O/c1-16-11-5-3-2-4-9(11)8-10-12(13)15-7-6-14-10/h2-7H,8H2,1H3
• InChIKey: CYWOVNRUTNABEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-[(2-methoxyphenyl)methyl]pyrazine
• IUPAC Traditional name: 2-chloro-3-[(2-methoxyphenyl)methyl]pyrazine
• Synonyms: 2-Chloro-3-(2-methoxybenzyl)pyrazine

Database IDs

• MDL Number: MFCD12026863
• PubChem SID: 160996862
• PubChem CID: 25219282

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.170161
• LogD (pH = 7.4): 2.1701615
• Log P: 2.1701615
• Molar Refractivity: 63.3869 cm^3
• Polarizability: 24.3599 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false