1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H,7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 297194
• Molecular Formular: C9H9N3O4
• Molecular Mass: 223.18546
• Monoisotopic Mass: 223.05930578
• SMILES: Cn1c2c(cc([nH]2)C(=O)O)c(=O)n(c1=O)C
• Canonical SMILES: OC(=O)c1cc2c([nH]1)n(C)c(=O)n(c2=O)C
• InChI: InChI=1S/C9H9N3O4/c1-11-6-4(3-5(10-6)8(14)15)7(13)12(2)9(11)16/h3,10H,1-2H3,(H,14,15)
• InChIKey: DXQAFUQFCYEXLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H,7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 1,3-dimethyl-2,4-dioxo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
• Synonyms: 1,3-Dimethyl-2,4-dioxo-2,3,4,7-tetrahydropyrrolo[2,3-d]pyrimidine-6-carboxylic acid monohydrate; 1,3-二甲基-2,4-二羰基-2,3,4,7-四氢吡咯并[2,3-d]嘧啶-6-羧酸单水合物

Database IDs

• MDL Number: MFCD20040117
• PubChem SID: 180682725
• PubChem CID: 12202624

CALCULATED PROPERTIES

• Acid pKa: 3.5943375
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3193693
• LogD (pH = 7.4): -3.7635155
• Log P: -0.41855115
• Molar Refractivity: 52.9345 cm^3
• Polarizability: 19.431612 Å^3
• Polar Surface Area: 93.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >270°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%