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Basic Information
CAS No.: 33986-75-3
Name: 6-Quinazolinecarboxylic acid, 3,4-dihydro-4-oxo-
Molecular Structure:
Molecular Structure of 33986-75-3 (6-Quinazolinecarboxylic acid, 3,4-dihydro-4-oxo-)
Formula: C9H6N2O3
Molecular Weight: 190.158
Synonyms: 6-Quinazolinecarboxylicacid, 1,4-dihydro-4-oxo- (9CI);6-Quinazolinecarboxylic acid, 4-hydroxy- (8CI);3,4-Dihydro-4-oxoquinazoline-6-carboxylic acid;4-Oxo-3,4-dihydroquinazoline-6-carboxylic acid;1,4-Dihydro-4-oxoquinazoline-6-carboxylic acid;
Density: 1.562 g/cm3
Boiling Point: 477.226 °C at 760 mmHg
Flash Point: 242.418 °C
Safety: 24/25
PSA: 83.05000
LogP: 0.62130
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Specification

The IUPAC name of 6-Quinazolinecarboxylicacid, 3,4-dihydro-4-oxo- is 4-oxo-1H-quinazoline-6-carboxylic acid. With the CAS registry number 33986-75-3, it is also named as 1,4-Dihydro-4-oxoquinazoline-6-carboxylic acid. The product's category is Chiral Chemicals. In addition, its molecular formula is C9H6N2O3 and molecular weight is 190.15554.

The other characteristics of 6-Quinazolinecarboxylicacid, 3,4-dihydro-4-oxo- can be summarized as: (1)ACD/LogP: 0.59; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 78.76 Å2; (11)Index of Refraction: 1.711; (12)Molar Refractivity: 47.585 cm3; (13)Molar Volume: 121.704 cm3; (14)Polarizability: 18.864×10-24cm3; (15)Surface Tension: 67.441 dyne/cm; (16)Density: 1.562 g/cm3; (17)Flash Point: 242.418 °C; (18)Enthalpy of Vaporization: 78.068 kJ/mol; (19)Boiling Point: 477.226 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: c1cc2c(cc1C(=O)O)c(=O)[nH]cn2
(2)InChI: InChI=1/C9H6N2O3/c12-8-6-3-5(9(13)14)1-2-7(6)10-4-11-8/h1-4H,(H,13,14)(H,10,11,12)
(3)InChIKey: WARFZQDQEUGANF-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C9H6N2O3/c12-8-6-3-5(9(13)14)1-2-7(6)10-4-11-8/h1-4H,(H,13,14)(H,10,11,12)
(5)Std. InChIKey: WARFZQDQEUGANF-UHFFFAOYSA-N