methyl 3-chloro-5-phenylpyrazine-2-carboxylate

• ChemBase ID: 802268
• Molecular Formular: C12H9ClN2O2
• Molecular Mass: 248.66506
• Monoisotopic Mass: 248.03525522
• SMILES: c1(c(ncc(n1)c1ccccc1)C(=O)OC)Cl
• Canonical SMILES: COC(=O)c1ncc(nc1Cl)c1ccccc1
• InChI: InChI=1S/C12H9ClN2O2/c1-17-12(16)10-11(13)15-9(7-14-10)8-5-3-2-4-6-8/h2-7H,1H3
• InChIKey: RVTNBGFFPFQRIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-chloro-5-phenylpyrazine-2-carboxylate
• IUPAC Traditional name: methyl 3-chloro-5-phenylpyrazine-2-carboxylate
• Synonyms: METHYL 3-CHLORO-5-PHENYLPYRAZINE-2-CARBOXYLATE

Database IDs

• CAS Number: 109019-16-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5845258
• LogD (pH = 7.4): 2.5845258
• Log P: 2.5845258
• Molar Refractivity: 64.0278 cm^3
• Polarizability: 25.885094 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%