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

• ChemBase ID: 30556
• Molecular Formular: C11H10N2O4
• Molecular Mass: 234.2081
• Monoisotopic Mass: 234.06405681
• SMILES: n1(c(=O)n(c2c(c1=O)cccc2)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(=O)c2ccccc2n(c1=O)C
• InChI: InChI=1S/C11H10N2O4/c1-12-8-5-3-2-4-7(8)10(16)13(11(12)17)6-9(14)15/h2-5H,6H2,1H3,(H,14,15)
• InChIKey: BFVCBFCDCZVPGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)acetic acid
• IUPAC Traditional name: (1-methyl-2,4-dioxoquinazolin-3-yl)acetic acid
• Synonyms: (1-Methyl-2,4-dioxo-1,4-dihydro-2H-quinazolin-3-yl)-acetic acid

Database IDs

• MDL Number: MFCD02928784
• PubChem SID: 160993863
• PubChem CID: 3043467

CALCULATED PROPERTIES

• Acid pKa: 3.2784011
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8906592
• LogD (pH = 7.4): -3.1179135
• Log P: 0.31267303
• Molar Refractivity: 57.8733 cm^3
• Polarizability: 21.636312 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false