7-chloropyrido[3,4-b]pyrazine

• ChemBase ID: 90446
• Molecular Formular: C7H4ClN3
• Molecular Mass: 165.57976
• Monoisotopic Mass: 165.00937482
• SMILES: n1ccnc2c1cnc(c2)Cl
• Canonical SMILES: Clc1ncc2c(c1)nccn2
• InChI: InChI=1S/C7H4ClN3/c8-7-3-5-6(4-11-7)10-2-1-9-5/h1-4H
• InChIKey: JZAAFHCCXSMDIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloropyrido[3,4-b]pyrazine
• IUPAC Traditional name: 7-chloropyrido[3,4-b]pyrazine
• Synonyms: 7-Chloropyrido[3,4-b]pyrazine

Database IDs

• CAS Number: 93049-39-9
• MDL Number: MFCD11044722
• PubChem SID: 162077254
• PubChem CID: 44119674

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9056268
• LogD (pH = 7.4): 0.9056278
• Log P: 0.9056278
• Molar Refractivity: 41.1596 cm^3
• Polarizability: 17.08786 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold