3-chloro-5-methoxypyrazine-2-carbaldehyde

• ChemBase ID: 802264
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: c1(c(ncc(n1)OC)C=O)Cl
• Canonical SMILES: COc1cnc(c(n1)Cl)C=O
• InChI: InChI=1S/C6H5ClN2O2/c1-11-5-2-8-4(3-10)6(7)9-5/h2-3H,1H3
• InChIKey: FDFQPOTXSZXQCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 627910-84-3

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1859546
• LogD (pH = 7.4): 1.1859546
• Log P: 1.1859546
• Molar Refractivity: 40.5858 cm^3
• Polarizability: 15.066896 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%