pyrido[2,3-b]pyrazine-6-carboxylic acid

• ChemBase ID: 113987
• Molecular Formular: C8H5N3O2
• Molecular Mass: 175.1442
• Monoisotopic Mass: 175.03817642
• SMILES: n1c2nccnc2ccc1C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(n1)nccn2
• InChI: InChI=1S/C8H5N3O2/c12-8(13)6-2-1-5-7(11-6)10-4-3-9-5/h1-4H,(H,12,13)
• InChIKey: HOBUKUYGYYLBAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrido[2,3-b]pyrazine-6-carboxylic acid
• IUPAC Traditional name: pyrido[2,3-b]pyrazine-6-carboxylic acid
• Synonyms: Pyrido[2,3-b]pyrazine-6-carboxylic acid

Database IDs

• MDL Number: MFCD06496462
• PubChem SID: 162099192
• PubChem CID: 4739091

CALCULATED PROPERTIES

• Acid pKa: 3.5733047
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5106817
• LogD (pH = 7.4): -2.915477
• Log P: 0.26930702
• Molar Refractivity: 43.7505 cm^3
• Polarizability: 16.864471 Å^3
• Polar Surface Area: 75.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.09706

Product Information

• Purity: 95+%