Atrasentan hydrochloride supplier

Name
(2R,3R,4S)-4-(1,3-Benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid hydrochloride
EINECS
CAS No. 195733-43-8
Density 1.238g/cm³
Solubility
Melting Point
Formula C₂₉H₃₈N₂O₆^.HCl
Boiling Point 659.4°Cat760mmHg
Molecular Weight 547.091
Flash Point 352.6°C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3-Pyrrolidinecarboxylicacid,4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)-,monohydrochloride, (2R,3R,4S)- (9CI);3-Pyrrolidinecarboxylic acid,4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)-,monohydrochloride, [2R-(2a,3b,4a)]-;A 147627.1;Abbott 147627;Atrasentanhydrochloride;
PSA 88.54000
LogP 5.43390

Atrasentan hydrochloride Specification

The Atrasentan hydrochloride with cas registry number of 195733-43-8,it has related registry number: 173937-91-2 (Parent); its systematic name is (4S,5R)-3-(tert-butoxycarbonyl)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid. And it is also called UNII-E4G31X93ZA.

Physical properties about this chemical are: (1)ACD/LogP: 4.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.72; (4)ACD/LogD (pH 7.4): 0.54; (5)ACD/BCF (pH 5.5): 3.04; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 15.19; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 74.3 Å²; (13)Index of Refraction: 1.567; (14)Molar Refractivity: 105.49 cm³; (15)Molar Volume: 322.6 cm³; (16)Polarizability: 41.82×10^-24cm³; (17)Surface Tension: 48.5 dyne/cm; (18)Enthalpy of Vaporization: 90.45 kJ/mol; (19)Vapour Pressure: 5.25E-14 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES:O=C(OC(C)(C)C)N3[C@@H](c1ccccc1)[C@@H](OC3c2ccc(OC)cc2)C(=O)O;
(2)InChI:InChI=1/C22H25NO6/c1-22(2,3)29-21(26)23-17(14-8-6-5-7-9-14)18(20(24)25)28-19(23)15-10-12-16(27-4)13-11-15/h5-13,17-19H,1-4H3,(H,24,25)/t17-,18+,19?/m0/s1;
(3)InChIKey:MSVWUXLRSKRKFZ-PAMZHZACBP;
(4)Std. InChI:InChI=1S/C22H25NO6/c1-22(2,3)29-21(26)23-17(14-8-6-5-7-9-14)18(20(24)25)28-19(23)15-10-12-16(27-4)13-11-15/h5-13,17-19H,1-4H3,(H,24,25)/t17-,18+,19?/m0/s1;
(5)Std. InChIKey:MSVWUXLRSKRKFZ-PAMZHZACSA-N.

Product Name

(2R,3R,4S)-4-(1,3-Benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid hydrochloride

Atrasentan hydrochloride Specification

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