3-methyl-1H,2H,3H,4H-pyrido[2,3-b]pyrazine

• ChemBase ID: 118803
• Molecular Formular: C8H11N3
• Molecular Mass: 149.19304
• Monoisotopic Mass: 149.09529737
• SMILES: c12NC(CNc1cccn2)C
• Canonical SMILES: CC1CNc2c(N1)nccc2
• InChI: InChI=1S/C8H11N3/c1-6-5-10-7-3-2-4-9-8(7)11-6/h2-4,6,10H,5H2,1H3,(H,9,11)
• InChIKey: LXLGRFMEIDKBOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1H,2H,3H,4H-pyrido[2,3-b]pyrazine
• IUPAC Traditional name: 3-methyl-1H,2H,3H,4H-pyrido[2,3-b]pyrazine
• Synonyms: 3-methyl-1,2,3,4-tetrahydropyrido[2,3-b]pyrazine; 3-methyl-1H,2H,3H,4H-pyrido[2,3-b]pyrazine

Database IDs

• MDL Number: MFCD18427831
• PubChem SID: 162107682
• PubChem CID: 12594655

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6426491
• LogD (pH = 7.4): 0.41401225
• Log P: 0.54063725
• Molar Refractivity: 47.052 cm^3
• Polarizability: 16.502783 Å^3
• Polar Surface Area: 36.95 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Partition Coefficient: 0.481
• Hydrophobicity(logP): 2.022

Product Information

• Purity: 95%; 95+%