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Name
(R)-2-HYDROXYMETHYL-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
- EINECS
- CAS No. 1030377-21-9
- Article Data3
- CAS DataBase
- Density 1.085 g/cm3
- Solubility
- Melting Point
- Formula C10H20N2O3
- Boiling Point 324 °C at 760 mmHg
- Molecular Weight 216.28
- Flash Point 149.7 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms (S)-2-(Hydroxymethyl)piperazine-1-carboxylic acid tert-butyl ester;(S)-1-N-Boc-2-hydroxymethylpiperazine;
- PSA 61.80000
- LogP 0.45430
1-Piperazinecarboxylicacid, 2-(hydroxymethyl)-, 1,1-dimethylethyl ester,(2S)- Specification
The IUPAC name of 1-Piperazinecarboxylicacid, 2-(hydroxymethyl)-, 1,1-dimethylethyl ester,(2S)- is tert-butyl 2-hydroxy-2-piperazin-2-ylacetate. With the CAS registry number 1030377-21-9, it is also named as (S)-1-N-Boc-2-hydroxymethylpiperazine. In addition, its molecular formula is C10H20N2O3 and its molecular weight is 216.28.
The other characteristics of 1-Piperazinecarboxylicacid, 2-(hydroxymethyl)-, 1,1-dimethylethyl ester,(2S)- can be summarized as: (1) # of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 9.99; (6)#H bond acceptors: 5; (7)#H bond donors: 2; (8)#Freely Rotating Bonds: 4; (9)Polar Surface Area: 61.8 Å2; (10)Index of Refraction: 1.477; (11)Molar Refractivity: 56.4 cm3; (12)Molar Volume: 199.3 cm3; (13)Polarizability: 22.36×10-24cm3; (14)Surface Tension: 37.2 dyne/cm; (15)Density: 1.085 g/cm3; (16)Flash Point: 149.7 °C; (17)Enthalpy of Vaporization: 65.6 kJ/mol; (18)Boiling Point: 324 °C at 760 mmHg; (19)Vapour Pressure: 1.98E-05 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: OC[C@@H]1CNCCN1C(=O)OC(C)(C)C
(2)InChI: InChI=1/C10H20N2O3/c1-10(2,3)15-9(14)12-5-4-11-6-8(12)7-13/h8,11,13H,4-7H2,1-3H3/t8-/m0/s1
(3)InChIKey: BCPPNDHZUPIXJM-QMMMGPOBBG
(4)Std. InChI: InChI=1S/C10H20N2O3/c1-10(2,3)15-9(14)12-5-4-11-6-8(12)7-13/h8,11,13H,4-7H2,1-3H3/t8-/m0/s1
(5)Std. InChIKey: BCPPNDHZUPIXJM-QMMMGPOBSA-N
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