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| CAS No.: | 50892-62-1 |
|---|---|
| Name: | 8-Chloro-5,10-dihydrodibenzo[b,e][1,4]diazepin-11-one |
| Molecular Structure: | |
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| Formula: | C13H9ClN2O |
| Molecular Weight: | 244.68 |
| Synonyms: | 8-Chloro-5H-dibenzo[b,e][1,4]diazepin-11(10H)-one; |
| Density: | 1.327 g/cm3 |
| Melting Point: | 233-236 °C |
| Boiling Point: | 334.4 °C at 760 mmHg |
| Flash Point: | 156 °C |
| Appearance: | white solid |
| PSA: | 48.65000 |
| LogP: | 3.22500 |
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Specification
The systematic name of 8-Chloro-5,10-dihydrodibenzo[b,e][1,4]diazepin-11-one is 8-chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one. With the CAS registry number 50892-62-1, it is also named as 11H-dibenzo[b,e][1,4]diazepin-11-one, 8-chloro-5,10-dihydro-. The product's categories are (Intermediate of Clozapine); Aromatics Compounds; Aromatics; Intermediates & Fine Chemicals; Pharmaceuticals. It is white solid which is a useful intermediate for the preparation of pharmaceutical actives and fine chemicals.
The other characteristics of 8-Chloro-5,10-dihydrodibenzo[b,e][1,4]diazepin-11-one can be summarized as: (1)ACD/LogP: 3.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.34; (4)ACD/LogD (pH 7.4): 3.34; (5)ACD/BCF (pH 5.5): 201.98; (6)ACD/BCF (pH 7.4): 201.97; (7)ACD/KOC (pH 5.5): 1555.07; (8)ACD/KOC (pH 7.4): 1554.99; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.629; (13)Molar Refractivity: 65.51 cm3; (14)Molar Volume: 184.3 cm3; (15)Polarizability: 25.97×10-24 cm3; (16)Surface Tension: 47.2 dyne/cm; (17)Density: 1.327 g/cm3; (18)Flash Point: 156 °C; (19)Enthalpy of Vaporization: 57.74 kJ/mol; (20)Boiling Point: 334.4 °C at 760 mmHg; (21)Vapour Pressure: 0.000128 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:Clc3cc2NC(=O)c1c(cccc1)Nc2cc3
2. InChI:InChI=1/C13H9ClN2O/c14-8-5-6-11-12(7-8)16-13(17)9-3-1-2-4-10(9)15-11/h1-7,15H,(H,16,17)
3. InChIKey:YVWNDABPZGGQFE-UHFFFAOYAO