5-chloro-3-methoxypyrazine-2-carbaldehyde

• ChemBase ID: 802280
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: c1(c(ncc(n1)Cl)C=O)OC
• Canonical SMILES: COc1nc(Cl)cnc1C=O
• InChI: InChI=1S/C6H5ClN2O2/c1-11-6-4(3-10)8-2-5(7)9-6/h2-3H,1H3
• InChIKey: XWSKPAQYQGXYDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-methoxypyrazine-2-carbaldehyde
• IUPAC Traditional name: 5-chloro-3-methoxypyrazine-2-carbaldehyde
• Synonyms: 5-CHLORO-3-METHOXYPYRAZINE-2-CARBALDEHYDE

Database IDs

• CAS Number: 614730-18-6

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1859545
• LogD (pH = 7.4): 1.1859546
• Log P: 1.1859546
• Molar Refractivity: 40.5858 cm^3
• Polarizability: 15.057259 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%