CAS 29113-33-5|ethyl 4-oxo-3,4-dihydroquinazoline-2-carboxylate|ethyl 4-oxo-3H-quinazoline-2-carboxylate|Ethyl 4-quinazolone-2-carboxylate|ethyl 4-oxo-3,4-dihydroquinazoline-2-carboxylate|4-喹唑啉酮...

General Information

Structure

Molecular Formula

C₁₁H₁₀N₂O₃

Molecular Mass

218.2087

Exact Mass

218.06914219

Charge

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

Canonic Smiles

CCOC(=O)c1nc2ccccc2c(=O)[nH]1

Isomeric Smiles

c1([nH]c(=O)c2c(n1)cccc2)C(=O)OCC

Calculated Properties

JChem

Acid pKa

6.9278173

H Acceptors

H Donor

LogD (pH = 5.5)

1.4549952

LogD (pH = 7.4)

0.9972469

Log P

1.46907

Molar Refractivity

58.7025

Polarizability

21.320978

Polar Surface Area

67.76

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

ethyl 4-oxo-3,4-dihydroquinazoline-2-carboxylateEthyl 4-quinazolone-2-carboxylate4-喹唑啉酮-2-甲酸乙酯Ethyl 4-oxo-3,4-dihydro-2-quinazolinecarboxylateEthyl 3,4-dihydro-4-oxoquinazoline-2-carboxylate3,4-Dihydro-2-(ethoxycarbonyl)-4-oxoquinazolineEthyl 1,4-dihydro-4-oxoquinazoline-2-carboxylate4-Quinazolone-2-carboxylic acid ethyl ester

IUPAC Traditional name

ethyl 4-oxo-3H-quinazoline-2-carboxylate

IUPAC name

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

Names and Identifiers

Registration numbers

PubChem SID

24879515160996563

MDL Number

MFCD00051583MFCD00128486

CAS Number

29113-33-5