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Docetaxel

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Docetaxel / CAS : 114977-28-5

Appearance Off-white Cryst UN -
HS 29329990 DG Class -
Synonyms Docetaxel Anhydrous; N-Debenzoyl-N-tert-Butoxycarbonyl-10-Deacetyl Taxol; N-Debenzoyl-N-(Tert-Butoxycarbonyl)Taxol; )Benz(1,2-B)Oxet-9-Ylester,(2Ar-(2A-Alpha,4-Beta,4A-Beta,6-Beta,9-Alpha(Alph; -,12B-(Acetyloxy)-12-(Benzoyloxy)-2A,3,4,4A,5,6,9,10,11,12,12A,12B-Dodecahydr; Benzenepropanoicacid,Beta-(((1,1-Dimethylethoxy)Carbonyl)Amino)-Alpha-Hydroxy; DL-2-Amino-5-Phosphonovaleric acid; Docetaxel(Taxotere); N-Debenzoyl-N-tert-Butoxycarbonyl-10-Deacetyltaxol; D-2-Amino-5-Phosphonovaleric acid; APV; AP-5; N-Debenzoyl-N-TERT-Butoxycarbonyl-10-Deacetyl; Docetaxel(Taxotere) UK 427857; DL-APV; Taxotere, Docetaxel; 2-Amino-5-Phosphopentanoicacid; 2-Amino-5-Phosphonovaleric acid; Acide Amino-6 Carboxy-6 Hexylphosphonique; 5-Phosphono-DL-Norvaline; N-Debenzoyl-N-BOC-10-Deacetyl Taxol; 2-Amino-5-Phosphovaleric acid
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Properties

Summary

Formula
C43H53NO14
Molecular Mass
807.8790
Exact Mass
807.34700
PSA
224.45000
Logp
3.65050
IUPAC
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILES
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O

Attribute classification

Matter Classification
organic
Category
API & Intermediate > Pharmaceutical Intermediates
API & Intermediate > Antineoplastic Agents

Chemical and Physical Properties

Melting Point
186-192 °C
Density
1.37 g/cm3
Boiling Point
900.5ºC
Flash Point
498.4ºC
Appearance
Off-white Cryst

Export information

HS Code
29329990
Export Rebate
0%
Risk Code
R36/37/38-61
Safety Label
Xi

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