CAS No.285983-48-4,Doramapimod Suppliers

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Basic Information

Molecular Structure:
CAS No.:	285983-48-4
Name:	Doramapimod
Article Data:	10

Formula:	C₃₁H₃₇N₅O₃
Molecular Weight:	527.666
Synonyms:	BIRB 796BS;Birb 796;1-(3-(1,1-Dimethylethyl)-1-(4-methylphenyl)-1H-pyrazol-5-yl)-3-(4-(2-(morpholin-4-yl)ethoxy)naphthalen-1-yl)urea;1-[2-(4-Methylphenyl)-5-tert-butyl-pyrazol-3-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea;
EINECS:	1308068-626-2
Density:	1.2 g/cm³
Melting Point:	142-143 °C
Boiling Point:	631.6 °C at 760 mmHg
Flash Point:	335.8 °C
PSA:	80.65000
LogP:	6.07030

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Specification

The cas register number of Doramapimod is 285983-48-4. It also can be called as 1-[2-(4-Methylphenyl)-5-tert-butyl-pyrazol-3-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea and the IUPAC Name about this chemical is 1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea.

Physical properties about Doramapimod are: (1)ACD/LogP: 5.44; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 4.12; (4)ACD/LogD (pH 7.4): 5.34; (5)ACD/BCF (pH 5.5): 388.2; (6)ACD/BCF (pH 7.4): 6397.33; (7)ACD/KOC (pH 5.5): 1050.47; (8)ACD/KOC (pH 7.4): 17311.29; (9)#H bond acceptors: 8; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 63.07Å²; (13)Index of Refraction: 1.619; (14)Molar Refractivity: 153.17 cm³; (15)Molar Volume: 436.1 cm³; (16)Polarizability: 60.72x10^-24cm³; (17)Surface Tension: 45.6 dyne/cm; (18)Enthalpy of Vaporization: 93.4 kJ/mol; (19)Vapour Pressure: 7.36E-16 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C)Nc5c3c(cccc3)c(OCCN4CCOCC4)cc5
(2)InChI: InChI=1/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
(3)InChIKey: MVCOAUNKQVWQHZ-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
(5)Std. InChIKey: MVCOAUNKQVWQHZ-UHFFFAOYSA-N