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Wiskostatin

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Name

Wiskostatin

EINECS
CAS No. 253449-04-6 Density 1.62 g/cm3
Solubility Melting Point 153-155 °C
Formula C17H18Br2N2O Boiling Point 320.2 °C at 760 mmHg
Molecular Weight 426.1456 Flash Point 147.4 °C
Transport Information UN3259 Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 253449-04-6 (Wiskostatin) Hazard Symbols IrritantXi
Synonyms

1-(3,6-DIBROMO-9H-CARBAZOL-9-YL)-3-(DIMETHYLAMINO)PROPAN-2-OL;WISKOSTATIN;9H-Carbazole-9-ethanol, 3,6-dibroMo-alpha-[(diMethylaMino)Methyl]-;3,6-Dibromo-9-[3-(dimethylamino)-2-hydroxyprop-1-yl]-9H-carbazole, 3-(3,6-Dibromo-9H-carbazol-9-yl)-N,N-dimethyl-2-hydroxypropylamine;1-(3,6-dibromocarbazol-9-yl)-3-(dimethylamino)propan-2-ol

 

Wiskostatin Specification

The Wiskostatin is an organic compound with the formula C17H18Br2N2O. The IUPAC name of this chemical is 1-(3,6-dibromocarbazol-9-yl)-3-(dimethylamino)propan-2-ol. With the CAS registry number 253449-04-6, it is also named as 9H-carbazole-9-ethanol, 3,6-dibromo-α-[(dimethylamino)methyl]-.

Physical properties about Wiskostatin are: (1)ACD/LogP: 5.65; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.85; (4)ACD/LogD (pH 7.4): 4.43; (5)ACD/BCF (pH 5.5): 18.42; (6)ACD/BCF (pH 7.4): 702.39; (7)ACD/KOC (pH 5.5): 44.95; (8)ACD/KOC (pH 7.4): 1714.26; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 17.4 Å2; (13)Index of Refraction: 1.657; (14)Molar Refractivity: 96.75 cm3; (15)Molar Volume: 262.9 cm3; (16)Polarizability: 38.35×10-24cm3; (17)Surface Tension: 48 dyne/cm; (18)Density: 1.62 g/cm3; (19)Flash Point: 147.4 °C; (20)Enthalpy of Vaporization: 59.31 kJ/mol; (21)Boiling Point: 320.2 °C at 760 mmHg; (22)Vapour Pressure: 0.000134 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc3cc2c1cc(Br)ccc1n(c2cc3)CC(O)CN(C)C
(2)InChI: InChI=1/C17H18Br2N2O/c1-20(2)9-13(22)10-21-16-5-3-11(18)7-14(16)15-8-12(19)4-6-17(15)21/h3-8,13,22H,9-10H2,1-2H3
(3)InChIKey: XUBJEDZHBUPBKL-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C17H18Br2N2O/c1-20(2)9-13(22)10-21-16-5-3-11(18)7-14(16)15-8-12(19)4-6-17(15)21/h3-8,13,22H,9-10H2,1-2H3
(5)Std. InChIKey: XUBJEDZHBUPBKL-UHFFFAOYSA-N

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