CAS No.49843-98-3,6-CHLORO-2,3,4,9-TETRAHYDRO-1H-CARBAZOLE-1-CARBOXAMIDE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	49843-98-3
Name:	6-CHLORO-2,3,4,9-TETRAHYDRO-1H-CARBAZOLE-1-CARBOXAMIDE
Article Data:	5

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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Specification

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