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CAS No.: | 49843-98-3 |
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Name: | 6-CHLORO-2,3,4,9-TETRAHYDRO-1H-CARBAZOLE-1-CARBOXAMIDE |
Article Data: | 5 |
Molecular Structure: | |
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Formula: | C13H13ClN2O |
Molecular Weight: | 248.712 |
Synonyms: | Selisistat; |
Density: | 1.389 g/cm3 |
Melting Point: | 179.0 to 183.0 °C |
Boiling Point: | 531.717 °C at 760 mmHg |
Flash Point: | 275.373 °C |
Hazard Symbols: | Xn |
Risk Codes: | 22-36 |
Safety: | 26 |
PSA: | 58.88000 |
LogP: | 3.42680 |
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The 1H-Carbazole-1-carboxamide,6-chloro-2,3,4,9-tetrahydro-, with the CAS registry number 49843-98-3, is also known as Selisistat. It belongs to the product category of Other Enzyme Inhibitors and Activators. This chemical's molecular formula is C13H13ClN2O and molecular weight is 248.71. What's more, both its IUPAC name and systematic name are the same which is called EX 527.
Physical properties about 1H-Carbazole-1-carboxamide,6-chloro-2,3,4,9-tetrahydro- are: (1)ACD/LogP: 5.078; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.08; (4)ACD/LogD (pH 7.4): 5.08; (5)ACD/BCF (pH 5.5): 4258.44; (6)ACD/BCF (pH 7.4): 4258.45; (7)ACD/KOC (pH 5.5): 13785.13; (8)ACD/KOC (pH 7.4): 13785.15; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 58.88 Å2; (13)Index of Refraction: 1.688; (14)Molar Refractivity: 68.317 cm3; (15)Molar Volume: 179.072 cm3; (16)Polarizability: 27.083×10-24cm3; (17)Surface Tension: 65.245 dyne/cm; (18)Density: 1.389 g/cm3; (19)Flash Point: 275.373 °C; (20)Enthalpy of Vaporization: 80.729 kJ/mol; (21)Boiling Point: 531.717 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Clc3ccc1c(c2c(n1)C(C(=O)N)CCC2)c3
(2) InChI: InChI=1S/C13H13ClN2O/c14-7-4-5-11-10(6-7)8-2-1-3-9(13(15)17)12(8)16-11/h4-6,9,16H,1-3H2,(H2,15,17)
(3) InChIKey: FUZYTVDVLBBXDL-UHFFFAOYSA-N