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(S)-1-N-Boc-Piperazine-2-carboxylic acid methyl ester

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Name

(S)-1-N-Boc-Piperazine-2-carboxylic acid methyl ester

EINECS N/A
CAS No. 796096-64-5 Density 1.118 g/cm3
PSA 67.87000 LogP 0.63500
Solubility N/A Melting Point N/A
Formula C11H20N2O4 Boiling Point 321.3 °C at 760 mmHg
Molecular Weight 244.291 Flash Point 148.1 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 796096-64-5 ((S)-1-N-Boc-piperazine-2-carboxylic acid methyl ester) Hazard Symbols N/A
Synonyms

1,2-Piperazinedicarboxylic acid,1-(1,1-dimethylethyl) 2-methyl ester,(2S);(S)-1-N-t-Boc-piperazine-2-carboxylic acid methyl ester;(S)-Piperazine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester;(s)-1-tert-butyl 2-methyl piperazine-1,2-dicarboxylate;(S)-1-N-Boc-piperazine-2-carboxylic acid methyl ester;1-tert-butyl 2-methyl (2S)-piperazine-1,2-dicarboxylate;Methyl (S)-1-N-Boc-piperazine-2-carboxylate;

Article Data 2

(S)-1-N-Boc-Piperazine-2-carboxylic acid methyl ester Specification

The (S)-1-N-Boc-Piperazine-2-carboxylic acid methyl ester is an organic compound with the formula C11H20N2O4. The IUPAC name of this chemical is 1-O-tert-butyl 2-O-methyl (2S)-piperazine-1,2-dicarboxylate. With the CAS registry number 796096-64-5, it is also named as 1,2-Piperazinedicarboxylic acid, 1-(1,1-dimethylethyl) 2-methyl ester, (2S)-. The product's category is Piperaizine. In addition, the molecular weight is 244.29.

The other characteristics of (S)-1-N-Boc-Piperazine-2-carboxylic acid methyl ester can be summarized as: (1)ACD/LogP: 0.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.45; (4)ACD/LogD (pH 7.4): 0.66; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1.78; (7)ACD/KOC (pH 5.5): 3.98; (8)ACD/KOC (pH 7.4): 50.28; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 59.08 Å2; (13)Index of Refraction: 1.471; (14)Molar Refractivity: 61.12 cm3; (15)Molar Volume: 218.3 cm3; (16)Polarizability: 24.23×10-24 cm3; (17)Surface Tension: 37.6 dyne/cm; (18)Density: 1.118 g/cm3; (19)Flash Point: 148.1 °C; (20)Enthalpy of Vaporization: 56.3 kJ/mol; (21)Boiling Point: 321.3 °C at 760 mmHg; (22)Vapour Pressure: 0.000301 mmHg at 25°C.

People can use the following data to convert to the molecule structure. 
1. SMILES:O=C(OC(C)(C)C)N1[C@H](C(=O)OC)CNCC1
2. InChI:InChI=1/C11H20N2O4/c1-11(2,3)17-10(15)13-6-5-12-7-8(13)9(14)16-4/h8,12H,5-7H2,1-4H3/t8-/m0/s1
3. InChIKey:BRXKHIPPSTYCKO-QMMMGPOBBH
4. Std. InChI:InChI=1S/C11H20N2O4/c1-11(2,3)17-10(15)13-6-5-12-7-8(13)9(14)16-4/h8,12H,5-7H2,1-4H3/t8-/m0/s1 
5. Std. InChIKey:BRXKHIPPSTYCKO-QMMMGPOBSA-N

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