1-benzyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 258752
• Molecular Formular: C15H11N3O4
• Molecular Mass: 297.26554
• Monoisotopic Mass: 297.07495585
• SMILES: n1(c(=O)[nH]c(=O)c2c1ncc(c2)C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2Cc1ccccc1
• InChI: InChI=1S/C15H11N3O4/c19-13-11-6-10(14(20)21)7-16-12(11)18(15(22)17-13)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,20,21)(H,17,19,22)
• InChIKey: CNOOSIOPWIHWIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 1-benzyl-2,4-dioxo-3H-pyrido[2,3-d]pyrimidine-6-carboxylic acid
• Synonyms: 1-benzyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD09051068
• PubChem SID: 164314662
• PubChem CID: 16778580

CALCULATED PROPERTIES

• Acid pKa: 3.7138507
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4157293
• LogD (pH = 7.4): -1.9365755
• Log P: 1.3698548
• Molar Refractivity: 76.9174 cm^3
• Polarizability: 28.4282 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 278 - 280°C
• Hydrophobicity(logP): 1.819

Product Information

• Purity: 95%