3,4-dihydropteridin-4-one

• ChemBase ID: 114713
• Molecular Formular: C6H4N4O
• Molecular Mass: 148.12216
• Monoisotopic Mass: 148.03851077
• SMILES: c12c(=O)[nH]cnc1nccn2
• Canonical SMILES: O=c1[nH]cnc2c1nccn2
• InChI: InChI=1S/C6H4N4O/c11-6-4-5(9-3-10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)
• InChIKey: UWWUXWWWOUNMKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydropteridin-4-one
• IUPAC Traditional name: 3H-pteridin-4-one
• Synonyms: 3H-Pteridin-4-one; pteridin-4(3H)-one

Database IDs

• CAS Number: 700-47-0
• MDL Number: MFCD00297186; MFCD00039725
• PubChem SID: 162099752
• PubChem CID: 5356855

CALCULATED PROPERTIES

• Acid pKa: 8.77558
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7304991
• LogD (pH = 7.4): -0.7461293
• Log P: -0.7302952
• Molar Refractivity: 38.5271 cm^3
• Polarizability: 13.301972 Å^3
• Polar Surface Area: 67.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.76041
• Hydrophobicity(logP): -1.615

Product Information

• Purity: 95%; 95+%