6-chloropyrido[2,3-b]pyrazine

• ChemBase ID: 65000
• Molecular Formular: C7H4ClN3
• Molecular Mass: 165.57976
• Monoisotopic Mass: 165.00937482
• SMILES: c1cnc2c(n1)nc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(n1)nccn2
• InChI: InChI=1S/C7H4ClN3/c8-6-2-1-5-7(11-6)10-4-3-9-5/h1-4H
• InChIKey: WHKACFUJNYOJPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloropyrido[2,3-b]pyrazine
• IUPAC Traditional name: 6-chloropyrido[2,3-b]pyrazine
• Synonyms: 6-Chloropyrido[3,2-b]pyrazine; 6-chloropyrido[2,3-b]pyrazine

Database IDs

• CAS Number: 68236-03-3
• MDL Number: MFCD11518952
• PubChem SID: 162030739
• PubChem CID: 640834

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2305812
• LogD (pH = 7.4): 1.2306317
• Log P: 1.2306323
• Molar Refractivity: 42.7324 cm^3
• Polarizability: 16.430887 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 0.926

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%