7-methyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbaldehyde

• ChemBase ID: 52867
• Molecular Formular: C8H11N3O
• Molecular Mass: 165.19244
• Monoisotopic Mass: 165.09021199
• SMILES: C1Cn2c(CN1C)nc(c2)C=O
• Canonical SMILES: O=Cc1cn2c(n1)CN(CC2)C
• InChI: InChI=1S/C8H11N3O/c1-10-2-3-11-4-7(6-12)9-8(11)5-10/h4,6H,2-3,5H2,1H3
• InChIKey: IMLXOMJBYPJJOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbaldehyde
• IUPAC Traditional name: 7-methyl-5H,6H,8H-imidazo[1,2-a]pyrazine-2-carbaldehyde
• Synonyms: 7-Methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carbaldehyde

Database IDs

• CAS Number: 623564-20-5
• MDL Number: MFCD17011835
• PubChem SID: 162057630
• PubChem CID: 11847131

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.18583938
• LogD (pH = 7.4): 0.30675256
• Log P: 0.30853558
• Molar Refractivity: 46.009 cm^3
• Polarizability: 17.139263 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%