Basic Information | Post buying leads | Suppliers | Cas Database |
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 | 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 |
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