tert-butyl (2R)-2-ethylpiperazine-1-carboxylate

• ChemBase ID: 64684
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: C1NC[C@H](N(C1)C(=O)OC(C)(C)C)CC
• Canonical SMILES: CC[C@@H]1CNCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O2/c1-5-9-8-12-6-7-13(9)10(14)15-11(2,3)4/h9,12H,5-8H2,1-4H3/t9-/m1/s1
• InChIKey: CTCGRXDGXGUOTE-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2R)-2-ethylpiperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2R)-2-ethylpiperazine-1-carboxylate
• Synonyms: (S)-2-Ethylpiperazine, N1-BOC protected; (R)-1-Boc-2-ethylpiperazine; (S)-1-Boc-2-ethylpiperazine; (S)-1-Boc-2-乙基哌嗪

Database IDs

• CAS Number: 393781-70-9; 325145-35-5
• MDL Number: MFCD07772100; MFCD03411920
• PubChem SID: 162030423
• PubChem CID: 24728614

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8841024
• LogD (pH = 7.4): 0.84462816
• Log P: 1.4934837
• Molar Refractivity: 59.3867 cm^3
• Polarizability: 23.692034 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%