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84312-87-8

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Basic Information
CAS No.: 84312-87-8
Name: 3-(4-OXO-3-P-TOLYL-3,4-DIHYDRO-QUINAZOLIN-2-YL)-PROPIONIC ACID
Article Data: 1
Molecular Structure:
Molecular Structure of 84312-87-8 (3-(4-OXO-3-P-TOLYL-3,4-DIHYDRO-QUINAZOLIN-2-YL)-PROPIONIC ACID)
Formula: C18H16N2O3
Molecular Weight: 308.337
Synonyms: 3-[3-(4-methylphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]propanoic acid;3-(4-Oxo-3-p-tolyl-3,4-dihydro-quinazolin-2-yl)-propionic acid;
Density: 1.26 g/cm3
Boiling Point: 546.5 °C at 760 mmHg
Flash Point: 284.3 °C
PSA: 72.19000
LogP: 2.71130
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Specification

The 2-Quinazolinepropanoicacid, 3,4-dihydro-3-(4-methylphenyl)-4-oxo-, with the CAS registry number 84312-87-8, has the systematic name of 3-[3-(4-methylphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]propanoic acid. And the molecular formula of the chemical is C18H16N2O3.

The characteristics of 2-Quinazolinepropanoicacid, 3,4-dihydro-3-(4-methylphenyl)-4-oxo- are as followings: (1)ACD/LogP: 2.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.19 ; (4)ACD/BCF (pH 5.5): 2.55; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 32.7; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 58.97 Å2; (12)Index of Refraction: 1.636; (13)Molar Refractivity: 87.23 cm3; (14)Molar Volume: 243.2 cm3; (15)Polarizability: 34.58×10-24cm3; (16)Surface Tension: 50.4 dyne/cm; (17)Density: 1.26 g/cm3; (18)Flash Point: 284.3 °C; (19)Enthalpy of Vaporization: 86.89 kJ/mol; (20)Boiling Point: 546.5 °C at 760 mmHg; (21)Vapour Pressure: 8.89E-13 mmHg at 25°C. 

Preparation of Quinazolinepropanoicacid, 3,4-dihydro-3-(4-methylphenyl)-4-oxo-: This chemical can be prepared by 4-methyl-aniline and 3-(4-oxo-4H-benzo[d][1,3]oxazin-2-yl)-propionic acid. The reaction will need menstruum butan-1-ol. The reaction time is 7 hours with heating, and the yield is about 70%.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C1c3c(\N=C(/N1c2ccc(cc2)C)CCC(=O)O)cccc3
(2)InChI: InChI=1/C18H16N2O3/c1-12-6-8-13(9-7-12)20-16(10-11-17(21)22)19-15-5-3-2-4-14(15)18(20)23/h2-9H,10-11H2,1H3,(H,21,22)
(3)InChIKey: VMHYUORJTOJXRQ-UHFFFAOYAX