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(S)-4-Cbz-Thiomorpholine-3-carboxylic acid

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Name

(S)-4-Cbz-Thiomorpholine-3-carboxylic acid

EINECS N/A
CAS No. 114580-19-7 Density 1.355 g/cm3
PSA 92.14000 LogP 1.76310
Solubility N/A Melting Point N/A
Formula C13H15NO4S Boiling Point 491.1 °C at 760 mmHg
Molecular Weight 281.33 Flash Point 250.8 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 114580-19-7 ((S)-4-CBZ-THIOMORPHOLINE-3-CARBOXYLIC ACID) Hazard Symbols N/A
Synonyms

(S)-4-CBZ-THIOMORPHOLINE-3-CARBOXYLIC ACID;3,4-Thiomorpholinedicarboxylic acid, 4-(phenylmethyl) ester, (S)- (9CI);(R)-4-(benzyloxycarbonyl)thioMorpholine-3-carboxylic acid

 

(S)-4-Cbz-Thiomorpholine-3-carboxylic acid Specification

The (S)-4-Cbz-Thiomorpholine-3-carboxylic acid, with the cas registry number of 114580-19-7, is also known as 3,4-Thiomorpholinedicarboxylic acid, 4-(phenylmethyl) ester, (3R)- and (R)-4-(Benzyloxycarbonyl)thiomorpholine-3-carboxylic acid. This chemical's molecular formula is C13H15NO4S and formula weight is 281.33. What's more, its systematic name is called (3R)-4-Benzyloxycarbonylthiomorpholine-3-carboxylic acid.

Physical properties about this chemical are: (1)ACD/LogP: 1.63; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 92.14 Å2; (7)Index of Refraction: 1.607; (8)Molar Refractivity: 71.72 cm3; (9)Molar Volume: 207.5 cm3; (10)Surface Tension: 60.5 dyne/cm; (11)Density: 1.355 g/cm3; (12)Flash Point: 250.8 °C; (13)Enthalpy of Vaporization: 79.8 kJ/mol; (14)Boiling Point: 491.1 °C at 760 mmHg; (15)Vapour Pressure: 1.85E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c1ccc(cc1)COC(=O)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)/t11-/m0/s1;
(3)InChIKey: HMXFICHATDLTHT-NSHDSACABD;
(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)/t11-/m0/s1;
(5)Std. InChIKey: HMXFICHATDLTHT-NSHDSACASA-N.

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