pyrido[2,3-b]pyrazine-8-carboxylic acid

• ChemBase ID: 113988
• Molecular Formular: C8H5N3O2
• Molecular Mass: 175.1442
• Monoisotopic Mass: 175.03817642
• SMILES: c1(c2c(ncc1)nccn2)C(=O)O
• Canonical SMILES: OC(=O)c1ccnc2c1nccn2
• InChI: InChI=1S/C8H5N3O2/c12-8(13)5-1-2-10-7-6(5)9-3-4-11-7/h1-4H,(H,12,13)
• InChIKey: ITEIFSLULHWCCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrido[2,3-b]pyrazine-8-carboxylic acid
• IUPAC Traditional name: pyrido[2,3-b]pyrazine-8-carboxylic acid
• Synonyms: Pyrido[2,3-b]pyrazine-8-carboxylic acid

Database IDs

• MDL Number: MFCD06496463
• PubChem SID: 162098975
• PubChem CID: 4739092

CALCULATED PROPERTIES

• Acid pKa: 3.6103156
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8265954
• LogD (pH = 7.4): -3.2772915
• Log P: 0.0639934
• Molar Refractivity: 44.1225 cm^3
• Polarizability: 16.864101 Å^3
• Polar Surface Area: 75.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.13406

Product Information

• Purity: 95+%