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1000578-10-8

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Basic Information
CAS No.: 1000578-10-8
Name: methyl 4-oxo-3,4-dihydroquinazoline-8-carboxylate
Article Data: 2
Molecular Structure:
Molecular Structure of 1000578-10-8 (methyl 4-oxo-3,4-dihydroquinazoline-8-carboxylate)
Formula: C10H8N2O3
Molecular Weight: 204.185
Synonyms: Ritonavir intermediate
Density: 1.39g/cm3
Boiling Point: 450.9 °C at 760 mmHg
Flash Point: 226.5 °C
Appearance: White crystalline powder
PSA: 72.05000
LogP: 0.70970
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Specification

The Methyl 3,4-dihydro-4-oxoquinazoline-8-carboxylate, with the CAS registry number 1000578-10-8, has the systematic name of methyl 4-oxo-3H-quinazoline-8-carboxylate. It is also called 3,4-Dihydro-4-oxo-8-quinazolinecarboxylic acid methyl ester, and its molecular formula is C10H8N2O3.

The characteristics of this chemical are as followings: (1)ACD/LogP: 0.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.75; (4)ACD/LogD (pH 7.4): 0.75; (5)#H bond acceptors: 5; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 67.76 Å2; (9)Index of Refraction: 1.638; (10)Molar Refractivity: 52.54 cm3; (11)Molar Volume: 146.1 cm3; (12)Polarizability: 20.83×10-24cm3; (13)Surface Tension: 52.4 dyne/cm; (14)Density: 1.39 g/cm3; (15)Flash Point: 226.5 °C; (16)Enthalpy of Vaporization: 70.98 kJ/mol; (17)Boiling Point: 450.9 °C at 760 mmHgVapour Pressure: 2.54E-08 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: COC(=O)c2cccc1c2/N=C\NC1=O
(2)InChI: InChI=1/C10H8N2O3/c1-15-10(14)7-4-2-3-6-8(7)11-5-12-9(6)13/h2-5H,1H3,(H,11,12,13)
(3)InChIKey: FOIQBHSPCYEVGH-UHFFFAOYAJ