1-Piperazinecarboxylicacid, 3,5-dimethyl-, 1,1-dimethylethyl ester, (3R,5S)-rel- supplier

Name
1-BOC-3,5-DIMETHYL-PIPERAZINE
EINECS
CAS No. 129779-30-2
Article Data17
CAS DataBase
Density 0.971g/cm³
Solubility
Melting Point
Formula C₁₁H₂₂N₂O₂
Boiling Point 279.738 °C at 760 mmHg
Molecular Weight 214.308
Flash Point 122.982 °C
Transport Information
Appearance
Safety 26-61
Risk Codes 36/37/38-50
Molecular Structure
Hazard Symbols N
Synonyms cis-1-Boc-3,5-dimethylpiperazine;1-Piperazinecarboxylicacid, 3,5-dimethyl-, 1,1-dimethylethyl ester, cis-;cis-1,1-Dimethylethyl3,5-dimethylpiperazine-1-carboxylate;cis-1-(tert-Butoxycarbonyl)-3,5-dimethylpiperazine;cis-3,5-Dimethylpiperazine-1-carboxylic acidtert-butyl ester;
PSA 41.57000
LogP 1.87040

1-Piperazinecarboxylicacid, 3,5-dimethyl-, 1,1-dimethylethyl ester, (3R,5S)-rel- Specification

The 1-Piperazinecarboxylicacid, 3,5-dimethyl-, 1,1-dimethylethyl ester, (3R,5S)-rel-, with CAS registry number 129779-30-2, has the systematic name of tert-butyl (3R,5S)-3,5-dimethylpiperazine-1-carboxylate. Besides this, it is also called 1-BOC-3,5-Dimethyl-piperazine. And the chemical formula of this chemical is C₁₁H₂₂N₂O₂.

Physical properties of 1-Piperazinecarboxylicacid, 3,5-dimethyl-, 1,1-dimethylethyl ester, (3R,5S)-rel-: (1)ACD/LogP: 2.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 4; (7)ACD/KOC (pH 5.5): 2; (8)ACD/KOC (pH 7.4): 83; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 41.57 Å²; (13)Index of Refraction: 1.452; (14)Molar Refractivity: 59.592 cm³; (15)Molar Volume: 220.714 cm³; (16)Polarizability: 23.624×10^-24cm³; (17)Surface Tension: 29.259 dyne/cm; (18)Density: 0.971 g/cm³; (19)Flash Point: 122.982 °C; (20)Enthalpy of Vaporization: 51.844 kJ/mol; (21)Boiling Point: 279.738 °C at 760 mmHg; (22)Vapour Pressure: 0.004 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N1C[C@@H](N[C@H](C)C1)C
(2)InChI: InChI=1/C11H22N2O2/c1-8-6-13(7-9(2)12-8)10(14)15-11(3,4)5/h8-9,12H,6-7H2,1-5H3/t8-,9+
(3)InChIKey: NUZXPHIQZUYMOR-DTORHVGOBI
(4)Std. InChI: InChI=1S/C11H22N2O2/c1-8-6-13(7-9(2)12-8)10(14)15-11(3,4)5/h8-9,12H,6-7H2,1-5H3/t8-,9+
(5)Std. InChIKey: NUZXPHIQZUYMOR-DTORHVGOSA-N

Product Name

1-BOC-3,5-DIMETHYL-PIPERAZINE

1-Piperazinecarboxylicacid, 3,5-dimethyl-, 1,1-dimethylethyl ester, (3R,5S)-rel- Specification

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