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