7-bromopyrido[2,3-b]pyrazine-8-carboxylic acid

• ChemBase ID: 113910
• Molecular Formular: C8H4BrN3O2
• Molecular Mass: 254.04026
• Monoisotopic Mass: 252.94868838
• SMILES: c1(c2c(ncc1Br)nccn2)C(=O)O
• Canonical SMILES: OC(=O)c1c(Br)cnc2c1nccn2
• InChI: InChI=1S/C8H4BrN3O2/c9-4-3-12-7-6(5(4)8(13)14)10-1-2-11-7/h1-3H,(H,13,14)
• InChIKey: OBVLFPAEYWYNSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04971946
• PubChem SID: 162098945
• PubChem CID: 2050117

CALCULATED PROPERTIES

• Acid pKa: 3.50475
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1543632
• LogD (pH = 7.4): -2.541216
• Log P: 0.832746
• Molar Refractivity: 51.7453 cm^3
• Polarizability: 19.845602 Å^3
• Polar Surface Area: 75.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.92906

Product Information

• Purity: 95+%