2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-1-yl)acetic acid

• ChemBase ID: 122353
• Molecular Formular: C10H8N2O4
• Molecular Mass: 220.18152
• Monoisotopic Mass: 220.04840675
• SMILES: c1(=O)[nH]c(=O)c2c(n1CC(=O)O)cccc2
• Canonical SMILES: OC(=O)Cn1c(=O)[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C10H8N2O4/c13-8(14)5-12-7-4-2-1-3-6(7)9(15)11-10(12)16/h1-4H,5H2,(H,13,14)(H,11,15,16)
• InChIKey: MLQXNJCIGWKSPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-1-yl)acetic acid
• IUPAC Traditional name: (2,4-dioxo-3H-quinazolin-1-yl)acetic acid
• Synonyms: 2-(2,4-dioxo-3,4-dihydroquinazolin-1(2H)-yl)acetic acid; (2,4-dioxo-3,4-dihydroquinazolin-1(2H)-yl)acetic acid

Database IDs

• CAS Number: 4802-88-4
• MDL Number: MFCD07852055
• PubChem SID: 162216706
• PubChem CID: 9118367

CALCULATED PROPERTIES

• Acid pKa: 3.3615112
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0353663
• LogD (pH = 7.4): -3.3258767
• Log P: 0.088996954
• Molar Refractivity: 52.9766 cm^3
• Polarizability: 19.81926 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 299 - 301°C
• Hydrophobicity(logP): 0.405

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds