8-methyl-5,6,7,8-tetrahydropteridin-6-one

• ChemBase ID: 247521
• Molecular Formular: C7H8N4O
• Molecular Mass: 164.16462
• Monoisotopic Mass: 164.0698109
• SMILES: c12c(NC(=O)CN1C)cncn2
• Canonical SMILES: O=C1CN(C)c2c(N1)cncn2
• InChI: InChI=1S/C7H8N4O/c1-11-3-6(12)10-5-2-8-4-9-7(5)11/h2,4H,3H2,1H3,(H,10,12)
• InChIKey: UCYLPCDIRNPSRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-5,6,7,8-tetrahydropteridin-6-one
• IUPAC Traditional name: 8-methyl-5,7-dihydropteridin-6-one
• Synonyms: 8-methyl-5,6,7,8-tetrahydropteridin-6-one

Database IDs

• MDL Number: MFCD08062776
• PubChem SID: 164303431
• PubChem CID: 55252608

CALCULATED PROPERTIES

• Acid pKa: 11.129229
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.35468346
• LogD (pH = 7.4): -0.3094138
• Log P: -0.30872378
• Molar Refractivity: 45.7683 cm^3
• Polarizability: 15.728423 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.65

Product Information

• Purity: 95%