tert-butyl (2S)-2-(propan-2-yl)piperazine-1-carboxylate

• ChemBase ID: 64685
• Molecular Formular: C12H24N2O2
• Molecular Mass: 228.33116
• Monoisotopic Mass: 228.18377802
• SMILES: C(=O)(N1[C@@H](C(C)C)CNCC1)OC(C)(C)C
• Canonical SMILES: CC([C@H]1CNCCN1C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C12H24N2O2/c1-9(2)10-8-13-6-7-14(10)11(15)16-12(3,4)5/h9-10,13H,6-8H2,1-5H3/t10-/m1/s1
• InChIKey: NZTWGWFHWJARJX-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-(propan-2-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-isopropylpiperazine-1-carboxylate
• Synonyms: tert-Butyl (2S)-2-(propan-2-yl)piperazine-1-carboxylate; (2S)-2-Isopropylpiperazine, N1-BOC protected; (S)-1-Boc-2-isopropylpiperazine; (S)-1-Boc-2-Isopropylpiperazine; (S)-1-Boc-2-异丙基哌嗪

Database IDs

• CAS Number: 674792-05-3
• MDL Number: MFCD03787918
• PubChem SID: 162030424
• PubChem CID: 17750439

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5289066
• LogD (pH = 7.4): 1.2007632
• Log P: 1.8584565
• Molar Refractivity: 63.8583 cm^3
• Polarizability: 25.531202 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; Moisture Sensitive
• 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%