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90471-66-2

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Basic Information
CAS No.: 90471-66-2
Name: 4-Cbz-thiomorpholine-3-carboxylic acid
Molecular Structure:
Molecular Structure of 90471-66-2 (4-Cbz-thiomorpholine-3-carboxylic acid)
Formula: C13H15NO4S
Molecular Weight: 281.33
Synonyms: 3,4-thiomorpholinedicarboxylic acid, 4-(phenylmethyl) ester;
Density: 1.355g/cm3
Boiling Point: 491.1 °C at 760 mmHg
Flash Point: 250.8 °C
PSA: 92.14000
LogP: 1.76310
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Specification

The 4-Cbz-thiomorpholine-3-carboxylic acid with cas registry number of 90471-66-2, has the systematic name of 4-[(benzyloxy)carbonyl]thiomorpholine-3-carboxylic acid. And it is also called acide 4-[(benzyloxy)carbonyl]thiomorpholine-3-carboxylique.

Physical properties about this chemical are: (1)ACD/LogP: 1.63; (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): 1.9; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 92.14 Å2; (11)Index of Refraction: 1.607; (12)Molar Refractivity: 71.72 cm3; (13)Molar Volume: 207.5 cm3; (14)Polarizability: 28.43×10-24cm3; (15)Surface Tension: 60.5 dyne/cm; (16)Enthalpy of Vaporization: 79.8 kJ/mol; (17)Vapour Pressure: 1.85E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: O=C(OCc1ccccc1)N2CCSCC2C(O)=O
(2)InChI: InChI=1/C13H15NO4S/c15-12(16)11-9-19-7-6-14(11)13(17)18-8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,15,16)
(3)InChIKey: HMXFICHATDLTHT-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C13H15NO4S/c15-12(16)11-9-19-7-6-14(11)13(17)18-8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,15,16)
(5)Std. InChIKey: HMXFICHATDLTHT-UHFFFAOYSA-N