methyl 2-{2,4-dioxo-1H,2H,3H,4H-pyrido[3,2-d]pyrimidin-3-yl}acetate

• ChemBase ID: 115346
• Molecular Formular: C10H9N3O4
• Molecular Mass: 235.19616
• Monoisotopic Mass: 235.05930578
• SMILES: n1(c(=O)[nH]c2c(c1=O)nccc2)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1c(=O)[nH]c2c(c1=O)nccc2
• InChI: InChI=1S/C10H9N3O4/c1-17-7(14)5-13-9(15)8-6(12-10(13)16)3-2-4-11-8/h2-4H,5H2,1H3,(H,12,16)
• InChIKey: QPNFTZGOHPABQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{2,4-dioxo-1H,2H,3H,4H-pyrido[3,2-d]pyrimidin-3-yl}acetate
• IUPAC Traditional name: methyl 2-{2,4-dioxo-1H-pyrido[3,2-d]pyrimidin-3-yl}acetate
• Synonyms: Methyl (2,4-dioxo-1,4-dihydropyrido[3,2-d]pyrimidin-3(2H)-yl)acetate

Database IDs

• MDL Number: MFCD11986474
• PubChem SID: 162099934
• PubChem CID: 33676969

CALCULATED PROPERTIES

• Acid pKa: 10.724332
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4126741
• LogD (pH = 7.4): 0.41248336
• Log P: 0.4126789
• Molar Refractivity: 56.9976 cm^3
• Polarizability: 21.052473 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.44194

Product Information

• Purity: 95+%