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Name |
(3R,4S)-1-tert-Butoxycarbonyl-3-acetoxy-4-phenyl-2-azetidinone |
EINECS | N/A |
CAS No. | 161183-22-8 | Density | 1.237 g/cm3 |
PSA | 72.91000 | LogP | 2.37460 |
Solubility | N/A | Melting Point |
N/A |
Formula | C16H19NO5 | Boiling Point | 449.035 °C at 760 mmHg |
Molecular Weight | 305.33 | Flash Point | 225.369 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
1-Azetidinecarboxylicacid, 3-(acetyloxy)-2-oxo-4-phenyl-, 1,1-dimethylethyl ester, (3R-cis)-;tert-butyl (3R,4S)-3-(acetyloxy)-2-oxo-4-phenylazetidine-1-carboxylate;1-azetidinecarboxylic acid, 3-(acetyloxy)-2-oxo-4-phenyl-, 1,1-dimethylethyl ester, (3R,4S)-;tert-Butyl (3R,4S)-3-acetoxy-2-oxo-4-phenylazetidine-1-carboxylate;(3R,4S)-1-tert-Butoxycarbonyl-3-acetoxy-4-phenyl-2-azetidinone; |
Conditions | Yield |
---|---|
Stage #1: C38H48O13 In tetrahydrofuran at -50 - -40℃; for 0.5 - 1h; Alkaline conditions; Stage #2: C16H19NO5 In trifluoroacetic acid-d1 at 0℃; for 1 - 3h; |
C16H19NO5
10-deacetylbaccatin III
di-tert-butyl dicarbonate
C55H71NO19
Conditions | Yield |
---|---|
Stage #1: 10-deacetylbaccatin III; di-tert-butyl dicarbonate In tetrahydrofuran at 20℃; for 0.5 - 2h; Argon atmosphere; Stage #2: C16H19NO5 In tetrahydrofuran at -50 - 0℃; for 1.5 - 4h; | |
Stage #1: 10-deacetylbaccatin III; di-tert-butyl dicarbonate In tetrahydrofuran at 20℃; Alkaline conditions; Inert atmosphere; Stage #2: C16H19NO5 In tetrahydrofuran at -50 - 0℃; Inert atmosphere; Alkaline conditions; |
The (3R,4S)-1-tert-Butoxycarbonyl-3-acetoxy-4-phenyl-2-azetidinone, with the cas registry number 161183-22-8, has the systematic name of tert-butyl (3R,4S)-3-(acetyloxy)-2-oxo-4-phenylazetidine-1-carboxylate. And the molecular formula of the chemical is C16H19NO5.
The characteristics of this chemical are as followings: (1)ACD/LogP: 1.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 6; (6)ACD/BCF (pH 7.4): 6; (7)ACD/KOC (pH 5.5): 128; (8)ACD/KOC (pH 7.4): 128; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 72.91 Å2; (13)Index of Refraction: 1.551; (14)Molar Refractivity: 78.687 cm3; (15)Molar Volume: 246.75 cm3; (16)Polarizability: 31.194×10-24cm3; (17)Surface Tension: 48.014 dyne/cm; (18)Density: 1.237 g/cm3; (19)Flash Point: 225.369 °C; (20)Enthalpy of Vaporization: 70.765 kJ/mol; (21)Boiling Point: 449.035 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C2N(C(=O)OC(C)(C)C)[C@@H](c1ccccc1)[C@H]2OC(=O)C
(2)InChI: InChI=1/C16H19NO5/c1-10(18)21-13-12(11-8-6-5-7-9-11)17(14(13)19)15(20)22-16(2,3)4/h5-9,12-13H,1-4H3/t12-,13+/m0/s1
(3)InChIKey: UXAJYQMKDOKJIF-QWHCGFSZBA