3-ethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxylic acid

• ChemBase ID: 33910
• Molecular Formular: C11H10N2O4
• Molecular Mass: 234.2081
• Monoisotopic Mass: 234.06405681
• SMILES: n1(c(=O)[nH]c2c(c1=O)ccc(C(=O)O)c2)CC
• Canonical SMILES: CCn1c(=O)[nH]c2c(c1=O)ccc(c2)C(=O)O
• InChI: InChI=1S/C11H10N2O4/c1-2-13-9(14)7-4-3-6(10(15)16)5-8(7)12-11(13)17/h3-5H,2H2,1H3,(H,12,17)(H,15,16)
• InChIKey: OHJOFBNVZGMMRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxylic acid
• IUPAC Traditional name: 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylic acid
• Synonyms: 3-Ethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxylic acid

Database IDs

• MDL Number: MFCD03488778
• PubChem SID: 160997217
• PubChem CID: 751782

CALCULATED PROPERTIES

• Acid pKa: 3.577519
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.28202343
• LogD (pH = 7.4): -1.7157776
• Log P: 1.6350145
• Molar Refractivity: 60.6776 cm^3
• Polarizability: 21.610292 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 347 - 349°C
• Hydrophobicity(logP): 1.931

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%