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

• ChemBase ID: 253508
• Molecular Formular: C10H9N3O5
• Molecular Mass: 251.19556
• Monoisotopic Mass: 251.0542204
• SMILES: n1(c(=O)[nH]c(=O)c2c1ncc(c2)C(=O)O)CCO
• Canonical SMILES: OCCn1c(=O)[nH]c(=O)c2c1ncc(c2)C(=O)O
• InChI: InChI=1S/C10H9N3O5/c14-2-1-13-7-6(8(15)12-10(13)18)3-5(4-11-7)9(16)17/h3-4,14H,1-2H2,(H,16,17)(H,12,15,18)
• InChIKey: RQLDHDKEQAQBQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040554
• PubChem SID: 164309418
• PubChem CID: 16227865

CALCULATED PROPERTIES

• Acid pKa: 3.714186
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.8299835
• LogD (pH = 7.4): -4.3509293
• Log P: -1.0447204
• Molar Refractivity: 58.5971 cm^3
• Polarizability: 21.499933 Å^3
• Polar Surface Area: 119.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.388

Product Information

• Purity: 95%