1H,2H,3H,4H-pyrido[3,4-d]pyrimidine-2,4-dione

• ChemBase ID: 67753
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: c1(=O)[nH]c2c(c(=O)[nH]1)ccnc2
• Canonical SMILES: O=c1[nH]c2cnccc2c(=O)[nH]1
• InChI: InChI=1S/C7H5N3O2/c11-6-4-1-2-8-3-5(4)9-7(12)10-6/h1-3H,(H2,9,10,11,12)
• InChIKey: MNNWQAIAFUMNOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,4H-pyrido[3,4-d]pyrimidine-2,4-dione
• IUPAC Traditional name: 1H,3H-pyrido[3,4-d]pyrimidine-2,4-dione
• Synonyms: Pyrido[3,4-d]pyrimidine-2,4(1H,3H)-dione

Database IDs

• CAS Number: 21038-67-5
• MDL Number: MFCD07438024
• PubChem SID: 162033488
• PubChem CID: 278397

CALCULATED PROPERTIES

• Polarizability: 14.681559 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 9.394999
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.17877647
• LogD (pH = 7.4): 0.17495471
• Log P: 0.17927516
• Molar Refractivity: 41.6192 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%