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4-(tert-Butoxycarbonyl)thiomorpholine-2-carboxylic acid

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Name

4-(tert-Butoxycarbonyl)thiomorpholine-2-carboxylic acid

EINECS N/A
CAS No. 134676-67-8 Density 1.259 g/cm3
PSA 92.14000 LogP 1.36140
Solubility N/A Melting Point N/A
Formula C10H17NO4S Boiling Point 398.55 °C at 760 mmHg
Molecular Weight 247.315 Flash Point 194.837 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 134676-67-8 (THIOMORPHOLINE-2,4-DICARBOXYLIC ACID 4-TERT-BUTYL ESTER) Hazard Symbols N/A
Synonyms

N-Boc-2-thioMorpholinecarboxylic Acid

 

4-(tert-Butoxycarbonyl)thiomorpholine-2-carboxylic acid Specification

The Thiomorpholine-2,4-dicarboxylic acid 4-tert-butyl ester is an organic compound with the formula C10H17NO4S. The systematic name of this chemical is 4-(tert-butoxycarbonyl)thiomorpholine-2-carboxylic acid. With the CAS registry number 134676-67-8, it is also named as 2,4-Thiomorpholinedicarboxylic acid, 4-(1,1-dimethylethyl) ester.

Physical properties about Thiomorpholine-2,4-dicarboxylic acid 4-tert-butyl ester are: (1)ACD/LogP: 1.01; (2)ACD/LogD (pH 5.5): -0.95; (3)ACD/LogD (pH 7.4): -2.49; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 81.14 Å2; (12)Index of Refraction: 1.534; (13)Molar Refractivity: 61.09 cm3; (14)Molar Volume: 196.4 cm3; (15)Polarizability: 24.22×10-24cm3; (16)Surface Tension: 49.7 dyne/cm; (17)Density: 1.259 g/cm3; (18)Flash Point: 194.8 °C; (19)Enthalpy of Vaporization: 71.24 kJ/mol; (20)Boiling Point: 398.6 °C at 760 mmHg; (21)Vapour Pressure: 1.82E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N1CC(SCC1)C(=O)O
(2)InChI: InChI=1/C10H17NO4S/c1-10(2,3)15-9(14)11-4-5-16-7(6-11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)
(3)InChIKey: VJGKMSGPYQNGGK-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C10H17NO4S/c1-10(2,3)15-9(14)11-4-5-16-7(6-11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)
(5)Std. InChIKey: VJGKMSGPYQNGGK-UHFFFAOYSA-N

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