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(S)-3-Boc-2-Thiazolidinecarboxylic acid

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Name

(S)-3-Boc-2-Thiazolidinecarboxylic acid

EINECS N/A
CAS No. 891192-95-3 Density 1.305 g/cm3
PSA 92.14000 LogP 1.31890
Solubility at 25 deg C (mg/L): 1.279e+004 in water Melting Point 90-93℃
Formula C9H15NO4S Boiling Point 385.3 °C at 760 mmHg
Molecular Weight 233.288 Flash Point 186.8 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 891192-95-3 (N-BOC-(S)-THIAZOLIDINE-2-CARBOXYLIC ACID) Hazard Symbols N/A
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;

 

(S)-3-Boc-2-Thiazolidinecarboxylic acid 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

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