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122946-43-4

Basic Information
CAS No.: 122946-43-4
Name: TELMESTEINE
Article Data: 2
Molecular Structure:
Molecular Structure of 122946-43-4 (TELMESTEINE)
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
Synthetic route
541-41-3

chloroformic acid ethyl ester

34592-47-7

L-thioproline

122946-43-4

telmesteine

Conditions
ConditionsYield
With TEA; water In acetone at 0℃; for 0.75h;
541-41-3

chloroformic acid ethyl ester

calcium salt of/the/ (R)-thiazolidine-4-carboxylic acid

calcium salt of/the/ (R)-thiazolidine-4-carboxylic acid

122946-43-4

telmesteine

Conditions
ConditionsYield
With water
122946-43-4

telmesteine

C9H11NO4

C16H20N2O7S

Conditions
ConditionsYield
With 4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholinium chloride In tetrahydrofuran at 20℃; for 2h;20%
122946-43-4

telmesteine

1026526-61-3

(R)-4-Azidocarbonyl-thiazolidine-3-carboxylic acid ethyl ester

Conditions
ConditionsYield
With sodium azide In water; acetone at 0℃; for 5h;
122946-43-4

telmesteine

(R)-4-Carbamoyl-thiazolidine-3-carboxylic acid ethyl ester

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: NaN3 / acetone; H2O / 5 h / 0 °C
2: benzene / 5 h / Heating
View Scheme
122946-43-4

telmesteine

Ethyl 4-<(tert-Butoxycarbonyl)amino>-1,3-thiazolidine-3-carboxylate

Conditions
ConditionsYield
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
122946-43-4

telmesteine

N-<(1R)-1-Phenylethyl>-N'-<(4S)-3-(ethoxycarbonyl)-4-thiazolidinyl>urea

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: NaN3 / acetone; H2O / 5 h / 0 °C
2: benzene / 5 h / Heating
View Scheme
122946-43-4

telmesteine

N,N'-Di<(4S)-3-(ethoxycarbonyl)-4-thiazolidinyl>urea

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: NaN3 / acetone; H2O / 5 h / 0 °C
2: H2O / benzene / 20 h / Heating
View Scheme
122946-43-4

telmesteine

219497-48-0

C17H15Cl3N2O3

C24H24Cl3N3O6S

Conditions
ConditionsYield
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;
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Specification

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