5-chloropyrido[3,4-b]pyrazine

• ChemBase ID: 66907
• Molecular Formular: C7H4ClN3
• Molecular Mass: 165.57976
• Monoisotopic Mass: 165.00937482
• SMILES: c12c(nccn1)c(ncc2)Cl
• Canonical SMILES: Clc1nccc2c1nccn2
• InChI: InChI=1S/C7H4ClN3/c8-7-6-5(1-2-11-7)9-3-4-10-6/h1-4H
• InChIKey: NUBUQZAPGNANJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloropyrido[3,4-b]pyrazine
• IUPAC Traditional name: 5-chloropyrido[3,4-b]pyrazine
• Synonyms: 5-Chloropyrido[4,3-b]pyrazine

Database IDs

• CAS Number: 214045-82-6
• MDL Number: MFCD08706209
• PubChem SID: 162032643
• PubChem CID: 12038528

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9054101
• LogD (pH = 7.4): 0.90562505
• Log P: 0.9056278
• Molar Refractivity: 41.1596 cm^3
• Polarizability: 17.112478 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%