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| CAS No.: | 891192-95-3 |
|---|---|
| Name: | N-BOC-(S)-THIAZOLIDINE-2-CARBOXYLIC ACID |
| Molecular Structure: | |
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| Formula: | C9H15NO4S |
| Molecular Weight: | 233.288 |
| Synonyms: | (2S)-3-(tert-butoxycarbonyl)-1,3-thiazolidine-2-carboxylic acid;Boc-(S)-Thiazolidine-2-Carboxylic acid;S-3-(Tert-Butoxycarbonyl)Thiazolidine-2-Carboxylic acid; |
| Density: | 1.305 g/cm3 |
| Melting Point: | 90-93℃ |
| Boiling Point: | 385.3 °C at 760 mmHg |
| Flash Point: | 186.8 °C |
| Solubility: | at 25 deg C (mg/L): 1.279e+004 in water |
| PSA: | 92.14000 |
| LogP: | 1.31890 |
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- Total:29 Page 1 of 1 1
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Specification
The (S)-3-Boc-2-Thiazolidinecarboxylic acid, with the cas registry number 891192-95-3, has the systematic name of (2S)-3-(tert-butoxycarbonyl)-1,3-thiazolidine-2-carboxylic acid. Its product category belongs to pharmacetical, and the molecular formula of the chemical is C9H15NO4S.
The characteristics of this chemical are as followings: (1)ACD/LogP: 0.66; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 92.14 Å2; (11)Index of Refraction: 1.544; (12)Molar Refractivity: 56.48 cm3; (13)Molar Volume: 178.6 cm3; (14)Polarizability: 22.39×10-24cm3; (15)Surface Tension: 52.7 dyne/cm; (16)Density: 1.305 g/cm3; (17)Flash Point: 186.8 °C; (18)Enthalpy of Vaporization: 69.61 kJ/mol; (19)Boiling Point: 385.3 °C at 760 mmHg; (20)Vapour Pressure: 5.26E-07 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CC(C)(C)OC(=O)N1CCS[C@H]1C(O)=O
(2)InChI: InChI=1/C9H15NO4S/c1-9(2,3)14-8(13)10-4-5-15-6(10)7(11)12/h6H,4-5H2,1-3H3,(H,11,12)/t6-/m0/s1
(3)InChIKey: HYAXPNDMEODKHI-LURJTMIEBR