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

• ChemBase ID: 118904
• Molecular Formular: C12H15N3O4
• Molecular Mass: 265.2652
• Monoisotopic Mass: 265.10625598
• SMILES: c12c(c(=O)n(c(=O)n1C)C)cc(n2CCC)C(=O)O
• Canonical SMILES: CCCn1c(cc2c1n(C)c(=O)n(c2=O)C)C(=O)O
• InChI: InChI=1S/C12H15N3O4/c1-4-5-15-8(11(17)18)6-7-9(15)13(2)12(19)14(3)10(7)16/h6H,4-5H2,1-3H3,(H,17,18)
• InChIKey: FERLIHFSJYFMMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-2,4-dioxo-7-propyl-1H,2H,3H,4H,7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 1,3-dimethyl-2,4-dioxo-7-propylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
• Synonyms: 1,3-dimethyl-2,4-dioxo-7-propyl-2,3,4,7-tetrahydro-1H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid; 1,3-Dimethyl-2,4-dioxo-7-n-propyl-2,3,4,7-tetrahydropyrrolo[2,3-d]pyrimidine-6-carboxylic acid; 1,3-二甲基-2,4-二羰基-7-正丙基-2,3,4,7-四氢吡咯[2,3-d]嘧啶-6-羧酸

Database IDs

• CAS Number: 1018256-11-5
• MDL Number: MFCD10007810
• PubChem SID: 162102820
• PubChem CID: 28468143

CALCULATED PROPERTIES

• Acid pKa: 3.3795862
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4226263
• LogD (pH = 7.4): -2.7235303
• Log P: 0.6844553
• Molar Refractivity: 67.1038 cm^3
• Polarizability: 24.796381 Å^3
• Polar Surface Area: 82.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-140°C
• Partition Coefficient: 0.617

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: 95+%; 96%