5-chloro-2-methylpyrido[3,4-b]pyrazine

• ChemBase ID: 249096
• Molecular Formular: C8H6ClN3
• Molecular Mass: 179.60634
• Monoisotopic Mass: 179.02502489
• SMILES: c12ncc(nc1ccnc2Cl)C
• Canonical SMILES: Cc1cnc2c(n1)ccnc2Cl
• InChI: InChI=1S/C8H6ClN3/c1-5-4-11-7-6(12-5)2-3-10-8(7)9/h2-4H,1H3
• InChIKey: IYGMHUPCSCEODV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methylpyrido[3,4-b]pyrazine
• IUPAC Traditional name: 5-chloro-2-methylpyrido[3,4-b]pyrazine
• Synonyms: 5-chloro-2-methylpyrido[3,4-b]pyrazine

Database IDs

• MDL Number: MFCD15144404
• PubChem SID: 164305006
• PubChem CID: 12038531

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0364941
• LogD (pH = 7.4): 1.0369916
• Log P: 1.0369979
• Molar Refractivity: 45.7511 cm^3
• Polarizability: 18.874866 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.425

Product Information

• Purity: 95%