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CAS No.: | 122946-43-4 |
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Name: | TELMESTEINE |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C7H11NO4S |
Molecular Weight: | 205.235 |
Synonyms: | 3,4-Thiazolidinedicarboxylicacid, 3-ethyl ester, (R)-;Telmesteine;(4R)-3-[(Ethyloxy)carbonyl]-1,3-thiazolidine-4-carboxylic Acid;(-)-3-Ethyl hydrogen (R)-3,4-thiazolidinedicarboxylate; |
EINECS: | 1533716-785-6 |
Density: | 1.409 g/cm3 |
Melting Point: | 98oC |
Boiling Point: | 386.2 °C at 760 mmHg |
Flash Point: | 187.4 °C |
PSA: | 92.14000 |
LogP: | 0.54030 |
Conditions | Yield |
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With TEA; water In acetone at 0℃; for 0.75h; |
Conditions | Yield |
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With water |
Conditions | Yield |
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With 4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholinium chloride In tetrahydrofuran at 20℃; for 2h; | 20% |
telmesteine
(R)-4-Azidocarbonyl-thiazolidine-3-carboxylic acid ethyl ester
Conditions | Yield |
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With sodium azide In water; acetone at 0℃; for 5h; |
telmesteine
Conditions | Yield |
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Multi-step reaction with 2 steps 1: NaN3 / acetone; H2O / 5 h / 0 °C 2: benzene / 5 h / Heating View Scheme |
telmesteine
Conditions | Yield |
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Multi-step reaction with 3 steps 1: NaN3 / acetone; H2O / 5 h / 0 °C 2: benzene / 5 h / Heating 3: 40 h / Heating View Scheme |
telmesteine
Conditions | Yield |
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Multi-step reaction with 2 steps 1: NaN3 / acetone; H2O / 5 h / 0 °C 2: benzene / 5 h / Heating View Scheme |
telmesteine
Conditions | Yield |
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Multi-step reaction with 2 steps 1: NaN3 / acetone; H2O / 5 h / 0 °C 2: H2O / benzene / 20 h / Heating View Scheme |
Conditions | Yield |
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Stage #1: telmesteine With 1-hydroxy-7-aza-benzotriazole; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In DMF (N,N-dimethyl-formamide); dichloromethane at 0 - 5℃; for 0.166667h; Stage #2: C17H15Cl3N2O3 With N-ethyl-N,N-diisopropylamine In DMF (N,N-dimethyl-formamide); dichloromethane at 0 - 20℃; for 1.5h; |
The 3,4-Thiazolidinedicarboxylicacid, 3-ethyl ester, (4R)-, with the CAS registry number 123054-31-9, is also known as 3,4-Thiazolidinedicarboxylicacid, 3-ethyl ester, (R)-. This chemical's molecular formula is C7H11NO4S and molecular weight is 205.23. What's more, its systematic name is (4R)-3-(ethoxycarbonyl)-1,3-thiazolidine-4-carboxylic acid.
Physical properties of 3,4-Thiazolidinedicarboxylicacid, 3-ethyl ester, (4R)- are: (1)ACD/LogP: 0.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.93; (4)ACD/LogD (pH 7.4): -3.47; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 81.14 Å2; (13)Index of Refraction: 1.562; (14)Molar Refractivity: 47.25 cm3; (15)Molar Volume: 145.6 cm3; (16)Polarizability: 18.73×10-24 cm3; (17)Surface Tension: 59.9 dyne/cm; (18)Density: 1.409 g/cm3; (19)Flash Point: 187.4 °C; (20)Enthalpy of Vaporization: 69.72 kJ/mol; (21)Boiling Point: 386.2 °C at 760 mmHg; (22)Vapour Pressure: 4.88×10-7 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)N1CSC[C@H]1C(=O)O
(2)InChI: InChI=1/C7H11NO4S/c1-2-12-7(11)8-4-13-3-5(8)6(9)10/h5H,2-4H2,1H3,(H,9,10)/t5-/m0/s1
(3)InChIKey: XBJWOGLKABXFJE-YFKPBYRVBN