3-(4-chlorophenyl)-5-methyl-2,4-dioxo-1H,2H,3H,4H,5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid

• ChemBase ID: 115593
• Molecular Formular: C14H10ClN3O4
• Molecular Mass: 319.6999
• Monoisotopic Mass: 319.0359835
• SMILES: c12c(c(cn2C)C(=O)O)[nH]c(=O)n(c1=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1c(=O)[nH]c2c(c1=O)n(C)cc2C(=O)O
• InChI: InChI=1S/C14H10ClN3O4/c1-17-6-9(13(20)21)10-11(17)12(19)18(14(22)16-10)8-4-2-7(15)3-5-8/h2-6H,1H3,(H,16,22)(H,20,21)
• InChIKey: HYUAXJCXILUGBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-5-methyl-2,4-dioxo-1H,2H,3H,4H,5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
• Synonyms: 3-(4-chlorophenyl)-5-methyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid

Database IDs

• MDL Number: MFCD11986683
• PubChem SID: 162101403
• PubChem CID: 33677888

CALCULATED PROPERTIES

• Acid pKa: 3.7303615
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.99428385
• LogD (pH = 7.4): -0.5303973
• Log P: 2.763771
• Molar Refractivity: 80.0444 cm^3
• Polarizability: 29.086632 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.26606

Product Information

• Purity: 95+%