2-methyl-1H,2H,3H,4H-pyrido[3,4-b]pyrazin-3-one hydrochloride

• ChemBase ID: 247568
• Molecular Formular: C8H10ClN3O
• Molecular Mass: 199.6375
• Monoisotopic Mass: 199.05123964
• SMILES: N1C(=O)C(Nc2c1cncc2)C.Cl
• Canonical SMILES: CC1Nc2ccncc2NC1=O.Cl
• InChI: InChI=1S/C8H9N3O.ClH/c1-5-8(12)11-7-4-9-3-2-6(7)10-5;/h2-5,10H,1H3,(H,11,12);1H
• InChIKey: YSYUDVXPBSWKIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1H,2H,3H,4H-pyrido[3,4-b]pyrazin-3-one hydrochloride
• IUPAC Traditional name: 2-methyl-1H,2H,4H-pyrido[3,4-b]pyrazin-3-one hydrochloride
• Synonyms: 2-methyl-1H,2H,3H,4H-pyrido[3,4-b]pyrazin-3-one hydrochloride

Database IDs

• PubChem SID: 164303478
• PubChem CID: 71758253

CALCULATED PROPERTIES

• Acid pKa: 11.877742
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2386729
• LogD (pH = 7.4): -0.83621824
• Log P: -0.26384485
• Molar Refractivity: 46.8927 cm^3
• Polarizability: 16.576515 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.252

Product Information

• Purity: 95%