tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate

• ChemBase ID: 43204
• Molecular Formular: C11H22N2O3
• Molecular Mass: 230.30398
• Monoisotopic Mass: 230.16304257
• SMILES: C(=O)(N1CCN(CC1)CCO)OC(C)(C)C
• Canonical SMILES: OCCN1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O3/c1-11(2,3)16-10(15)13-6-4-12(5-7-13)8-9-14/h14H,4-9H2,1-3H3
• InChIKey: VRXIOAYUQIITBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
• Synonyms: tert-Butyl-4-(2-hydroxyethyl)piperazine-1-carboxylate; 4-(2-Hydroxyethyl)piperazine, N1-BOC protected; tert-butyl 4-(2-hydroxyethyl)piperazine-1-carboxylate; 1-Boc-4-(2-hydroxyethyl)piperazine; tert-Butyl 4-(2-hydroxyethyl)tetrahydro-1(2H)-pyrazinecarboxylate; 1-Boc-4-(2-hydroxyethyl)piperazine; 叔丁基-4-(2-羟乙基)哌嗪-1-羧酸酯

Database IDs

• CAS Number: 77279-24-4; 867359-85-1
• MDL Number: MFCD00728947
• PubChem SID: 162047967
• PubChem CID: 735736

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9911506
• LogD (pH = 7.4): 0.16581456
• Log P: 0.24733216
• Molar Refractivity: 62.0309 cm^3
• Polarizability: 24.335554 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-42 °C; 41 - 43 °C; 41-43°C
• Boiling Point: 114°C/0.1mm
• Flash Point: >110 °C; >230 °F

Safety Information

• Storage Condition: Store under N2
• Storage Warning: Corrosive; IRRITANT
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-50
• Safety Statements: 45-61
• TSCA Listed: false
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H400
• GHS Precautionary statements: P273-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: >95%; 95+%; 97%
• Empirical Formula (Hill Notation): C11H22N2O3

DETAILS

Sigma Aldrich - 685909

Packaging
5 g in glass bottle