CAS No.404951-53-7,2-Propenamide, N-hydroxy-3-[4-[[(2-hydroxyethyl)[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-, (2E)- Suppliers

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Basic Information

Molecular Structure:
CAS No.:	404951-53-7
Name:	2-Propenamide, N-hydroxy-3-[4-[[(2-hydroxyethyl)[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-, (2E)-

Formula:	C₂₂H₂₅N₃O₃
Molecular Weight:	379.4522
Synonyms:	Dacinostat;NVP-LAQ 824;3-[4-[N-(2-Hydroxyethyl)-N-[2-(1H-indol-3-yl)ethyl]aminomethyl]phenyl]-2(E)-propenohydroxamic acid;(2E)-N-Hydroxy-3-(4-({(2-hydroxyethyl)(2-(1H-indol-3-yl)ethyl)amino}methyl)phenyl)propenamide;
Density:	1.29 g/cm³
PSA:	88.59000
LogP:	3.11440

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Specification

The CAS register number of Dacinostat is 404951-53-7. It also can be called as 3-[4-[N-(2-Hydroxyethyl)-N-[2-(1H-indol-3-yl)ethyl]aminomethyl]phenyl]-2(E)-propenohydroxamic acid and the IUPAC name about this chemical is (E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide. The molecular formula about this chemical is C₂₂H₂₅N₃O₃and the molecular weight is 379.46. Classification code about this chemical are Antitumor agent and Inhibitor of Histone Deacetylase.

Physical properties about Dacinostat are: (1)ACD/LogP: 3.41; (2)ACD/LogD (pH 5.5): 1.13; (3)ACD/LogD (pH 7.4): 2.81; (4)ACD/BCF (pH 5.5): 1.22; (5)ACD/BCF (pH 7.4): 58.3; (6)ACD/KOC (pH 5.5): 9.04; (7)ACD/KOC (pH 7.4): 432.75; (8)#H bond acceptors: 6; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 11; (11)Polar Surface Area: 46.94Å²; (12)Index of Refraction: 1.692; (13)Molar Refractivity: 112.76 cm³; (14)Molar Volume: 294 cm³; (15)Polarizability: 44.7x10^-24cm³; (16)Surface Tension: 64.6 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(NO)\C=C\c1ccc(cc1)CN(CCO)CCc3c2ccccc2nc3
(2)InChI: InChI=1/C22H25N3O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28/h1-10,15,23,26,28H,11-14,16H2,(H,24,27)/b10-9+
(3)InChIKey: BWDQBBCUWLSASG-MDZDMXLPBH
(4)Std. InChI: InChI=1S/C22H25N3O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28/h1-10,15,23,26,28H,11-14,16H2,(H,24,27)/b10-9+
(5)Std. InChIKey: BWDQBBCUWLSASG-MDZDMXLPSA-N