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(S)-N-1-Boc-N-4-Cbz-2-piperazinecarboxylic acid

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Name

(S)-N-1-Boc-N-4-Cbz-2-piperazinecarboxylic acid

EINECS N/A
CAS No. 138775-03-8 Density 1.272 g/cm3
PSA 96.38000 LogP 2.20490
Solubility N/A Melting Point N/A
Formula C18H24N2O6 Boiling Point 518.9 °C at 760 mmHg
Molecular Weight 364.398 Flash Point 267.6 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 138775-03-8 ((S)-N-1-Boc-N-4-Cbz-2-piperazine carboxylic acid) Hazard Symbols N/A
Synonyms

(S)-N-1-Boc-N-4-Cbz-2-piperazine carboxylic acid;(S)-1-Boc-4-Cbz-2-piperazine carboxylic acid;(S)-4-(Benzyloxycarbonyl)-1-(tert-butoxycarbonyl)piperazine-2-carboxylic acid;

Article Data 6

(S)-N-1-Boc-N-4-Cbz-2-piperazinecarboxylic acid Specification

The systematic name of (S)-N-1-Boc-N-4-Cbz-2-piperazinecarboxylic acid is (2S)-4-[(benzyloxy)carbonyl]-1-(tert-butoxycarbonyl)piperazine-2-carboxylic acid. With the CAS registry number 138775-03-8, it is also named as (S)-4-(Benzyloxycarbonyl)-1-(tert-butoxycarbonyl)piperazine-2-carboxylic acid. In addition, its molecular formula is C18H24N2O6 and its molecular weight is 364.39.

The other characteristics of (S)-N-1-Boc-N-4-Cbz-2-piperazinecarboxylic acid can be summarized as: (1)ACD/LogP: 2.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.27; (4)ACD/LogD (pH 7.4): -1.38; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.37; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 8; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 85.38 Å2; (13)Index of Refraction: 1.555; (14)Molar Refractivity: 91.93 cm3; (15)Molar Volume: 286.3 cm3; (16)Polarizability: 36.44×10-24cm3; (17)Surface Tension: 53.6 dyne/cm; (18)Density: 1.272 g/cm3; (19)Flash Point: 267.6 °C; (20)Enthalpy of Vaporization: 83.33 kJ/mol; (21)Boiling Point: 518.9 °C at 760 mmHg; (22)Vapour Pressure: 1.36E-11 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(OC(C)(C)C)N2[C@H](C(=O)O)CN(C(=O)OCc1ccccc1)CC2
(2)InChI: InChI=1/C18H24N2O6/c1-18(2,3)26-17(24)20-10-9-19(11-14(20)15(21)22)16(23)25-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,21,22)/t14-/m0/s1
(3)InChIKey: SREPAMKILVVDSP-AWEZNQCLBA
(4)Std. InChI: InChI=1S/C18H24N2O6/c1-18(2,3)26-17(24)20-10-9-19(11-14(20)15(21)22)16(23)25-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,21,22)/t14-/m0/s1
(5)Std. InChIKey: SREPAMKILVVDSP-AWEZNQCLSA-N

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