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| CAS No.: | 153436-53-4 |
|---|---|
| Name: | AG 1478 hydrochloride |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C16H14ClN3O2 |
| Molecular Weight: | 315.759 |
| Synonyms: | (3-Chlorophenyl)(6,7-dimethoxyquinazolin-4-yl)amine;N-(3-Chlorophenyl)-6,7-dimethoxyquinazolin-4-amine;4-(3-Chloro-benzyl)-6,7-dimethoxy-quinazoline; |
| Density: | 1.337 g/cm3 |
| Melting Point: | 247 °C(dec.) |
| Boiling Point: | 458.5 °C at 760 mmHg |
| Flash Point: | 231.1 °C |
| PSA: | 56.27000 |
| LogP: | 4.11700 |
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- Total:38 Page 1 of 1 1
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Specification
The 4-Quinazolinamine,N-(3-chlorophenyl)-6,7-dimethoxy-, with the CAS registry number 153436-53-4, is also known as 4-(3-Chloro-benzyl)-6,7-dimethoxy-quinazoline. This chemical's molecular formula is C16H14ClN3O2 and molecular weight is 315.75. What's more, its systematic name is N-(3-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine.
Physical properties of 4-Quinazolinamine,N-(3-chlorophenyl)-6,7-dimethoxy- are: (1)ACD/LogP: 2.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.15; (4)ACD/LogD (pH 7.4): 2.27; (5)ACD/BCF (pH 5.5): 23.67; (6)ACD/BCF (pH 7.4): 31.17; (7)ACD/KOC (pH 5.5): 309.55; (8)ACD/KOC (pH 7.4): 407.67; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 47.48 Å2; (13)Index of Refraction: 1.667; (14)Molar Refractivity: 87.9 cm3; (15)Molar Volume: 235.9 cm3; (16)Polarizability: 34.84×10-24cm3; (17)Surface Tension: 54.7 dyne/cm; (18)Density: 1.337 g/cm3; (19)Flash Point: 231.1 °C ; (20)Enthalpy of Vaporization: 71.88 kJ/mol; (21)Boiling Point: 458.5 °C at 760 mmHg; (22)Vapour Pressure: 1.37E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)Cl)OC
(2)InChI: InChI=1S/C16H14ClN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11/h3-9H,1-2H3,(H,18,19,20)
(3)InChIKey: GFNNBHLJANVSQV-UHFFFAOYSA-N