ethyl 4-oxo-3,4-dihydroquinazoline-2-carboxylate

• ChemBase ID: 33256
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C11H10N2O3/c1-2-16-11(15)9-12-8-6-4-3-5-7(8)10(14)13-9/h3-6H,2H2,1H3,(H,12,13,14)
• InChIKey: BMCAWNQKVVTNFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-oxo-3,4-dihydroquinazoline-2-carboxylate
• IUPAC Traditional name: ethyl 4-oxo-3H-quinazoline-2-carboxylate
• Synonyms: 3,4-Dihydro-2-(ethoxycarbonyl)-4-oxoquinazoline; Ethyl 1,4-dihydro-4-oxoquinazoline-2-carboxylate; Ethyl 3,4-dihydro-4-oxoquinazoline-2-carboxylate; 4-Quinazolone-2-carboxylic acid ethyl ester; Ethyl 4-oxo-3,4-dihydro-2-quinazolinecarboxylate; Ethyl 4-quinazolone-2-carboxylate; ethyl 4-oxo-3,4-dihydroquinazoline-2-carboxylate; 4-喹唑啉酮-2-甲酸乙酯

Database IDs

• CAS Number: 29113-33-5
• MDL Number: MFCD00051583; MFCD00128486
• Beilstein Number: 190186
• PubChem SID: 24879515; 160996563
• PubChem CID: 293295

CALCULATED PROPERTIES

• Acid pKa: 6.9278173
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4549952
• LogD (pH = 7.4): 0.9972469
• Log P: 1.46907
• Molar Refractivity: 58.7025 cm^3
• Polarizability: 21.320978 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189-193 °C(lit.); 189-193°C; 189-193°C; 190 - 192°C; 197 - 199 °C
• Hydrophobicity(logP): 0.476

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: >95%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C11H10N2O3

DETAILS

Sigma Aldrich - 556033

Packaging
1, 5 g in glass bottle