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128453-98-5

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Basic Information
CAS No.: 128453-98-5
Name: (R)-4-BOC-THIOMORPHOLINE-3-CARBOXYLIC ACID
Article Data: 4
Cas Database
Molecular Structure:
Molecular Structure of 128453-98-5 ((R)-4-BOC-THIOMORPHOLINE-3-CARBOXYLIC ACID)
Formula: C10H17NO4S
Molecular Weight: 247.31
Synonyms: N-(tert-Butoxycarbonyl)tetrahydro-1,4-thiazine-3-carboxylicacid;N-Boc-thiomorpholine-3-carboxylic acid;
Density: 1.259g/cm3
Melting Point: 145-146°C
Boiling Point: 398.6 °C at 760 mmHg
Flash Point: 194.8 °C
Hazard Symbols: IrritantXi
Risk Codes: 22-36/37/38
Safety: 26
PSA: 92.14000
LogP: 1.36140
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Specification

The 4-(tert-Butoxycarbonyl)thiomorpholine-3-carboxylic acid, with CAS registry number 128453-98-5,  has the systematic name of 4-(tert-butoxycarbonyl)thiomorpholine-3-carboxylic acid. And it is also called 3,4-Thiomorpholinedicarboxylic acid, 4-(1,1-dimethylethyl) ester.

Physical properties about this chemical are: (1)ACD/LogP: 1.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.95; (4)ACD/LogD (pH 7.4): -2.49; (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: 1.534; (14)Molar Refractivity: 61.09 cm3; (15)Molar Volume: 196.4 cm3; (16)Polarizability: 24.22×10-24cm3; (17)Surface Tension: 49.7 dyne/cm; (18)Enthalpy of Vaporization: 71.24 kJ/mol; (19)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)N1C(C(=O)O)CSCC1
(2)InChI: InChI=1/C10H17NO4S/c1-10(2,3)15-9(14)11-4-5-16-6-7(11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)
(3)InChIKey: CTDIKDIZNAGMFK-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C10H17NO4S/c1-10(2,3)15-9(14)11-4-5-16-6-7(11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)
(5)Std. InChIKey: CTDIKDIZNAGMFK-UHFFFAOYSA-N