7-bromopyrido[2,3-b]pyrazine-8-carbaldehyde

• ChemBase ID: 114032
• Molecular Formular: C8H4BrN3O
• Molecular Mass: 238.04086
• Monoisotopic Mass: 236.95377376
• SMILES: c1(c2c(ncc1Br)nccn2)C=O
• Canonical SMILES: O=Cc1c(Br)cnc2c1nccn2
• InChI: InChI=1S/C8H4BrN3O/c9-6-3-12-8-7(5(6)4-13)10-1-2-11-8/h1-4H
• InChIKey: MDTOYQGPDAIDIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromopyrido[2,3-b]pyrazine-8-carbaldehyde
• IUPAC Traditional name: 7-bromopyrido[2,3-b]pyrazine-8-carbaldehyde
• Synonyms: 7-bromopyrido[2,3-b]pyrazine-8-carbaldehyde

Database IDs

• MDL Number: MFCD21605261
• PubChem SID: 162100602
• PubChem CID: 71299804

CALCULATED PROPERTIES

• Polar Surface Area: 55.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.88766545
• LogD (pH = 7.4): 0.88766545
• Log P: 0.88766545
• Molar Refractivity: 51.0731 cm^3
• Polarizability: 19.296991 Å^3

PROPERTIES

Physical Property

• Partition Coefficient: 1.17906

Product Information

• Purity: 95+%