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| CAS No.: | 13165-35-0 |
|---|---|
| Name: | 7-chloroquinazoline-2,4(1H,3H)-dione |
| Article Data: | 58 |
| Molecular Structure: | |
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| Formula: | C8H5ClN2O2 |
| Molecular Weight: | 196.593 |
| Synonyms: | 7-Chloro-2,4(1H,3H)-quinazolinedione;7-Chloro-2,4-dioxo-1,2,3,4-tetrahydroquinazoline;NSC 60434; |
| Density: | 1.475g/cm3 |
| Melting Point: | 360-362℃ |
| PSA: | 66.24000 |
| LogP: | 1.69440 |
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Specification
The 2,4(1H,3H)-Quinazolinedione,7-chloro-, with CAS registry number 13165-35-0, has the systematic name of 7-chloroquinazoline-2,4(1H,3H)-dione. Besides this, it is also called 7-chloro-1,2,3,4-tetrahydroquinazoline-2,4-dione. And the chemical formula of this chemical is C8H5ClN2O2.
Physical properties of 2,4(1H,3H)-Quinazolinedione,7-chloro-: (1)ACD/LogP: 1.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.58; (4)ACD/LogD (pH 7.4): 1.58; (5)ACD/BCF (pH 5.5): 9.35; (6)ACD/BCF (pH 7.4): 9.29; (7)ACD/KOC (pH 5.5): 172.39; (8)ACD/KOC (pH 7.4): 171.34; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 40.62 Å2; (13)Index of Refraction: 1.601; (14)Molar Refractivity: 45.66 cm3; (15)Molar Volume: 133.2 cm3; (16)Polarizability: 18.1×10-24cm3; (17)Surface Tension: 51.1 dyne/cm; (18)Density: 1.475 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc2C(=O)NC(=O)Nc2c1
(2)InChI: InChI=1/C8H5ClN2O2/c9-4-1-2-5-6(3-4)10-8(13)11-7(5)12/h1-3H,(H2,10,11,12,13)
(3)InChIKey: QEXAYZARVWHJJA-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C8H5ClN2O2/c9-4-1-2-5-6(3-4)10-8(13)11-7(5)12/h1-3H,(H2,10,11,12,13)
(5)Std. InChIKey: QEXAYZARVWHJJA-UHFFFAOYSA-N