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

• ChemBase ID: 236374
• Molecular Formular: C8H11N3
• Molecular Mass: 149.19304
• Monoisotopic Mass: 149.09529737
• SMILES: N1(c2c(NCC1)cncc2)C
• Canonical SMILES: CN1CCNc2c1ccnc2
• InChI: InChI=1S/C8H11N3/c1-11-5-4-10-7-6-9-3-2-8(7)11/h2-3,6,10H,4-5H2,1H3
• InChIKey: SEAXJGMTMBKZNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22196573
• PubChem SID: 164292284
• PubChem CID: 71695433

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.81910425
• LogD (pH = 7.4): -0.72806674
• Log P: 0.16487043
• Molar Refractivity: 46.5545 cm^3
• Polarizability: 16.498186 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.866

Product Information

• Purity: 95%