tert-butyl (2S)-2-(2-methylpropyl)piperazine-1-carboxylate

• ChemBase ID: 77675
• Molecular Formular: C13H26N2O2
• Molecular Mass: 242.35774
• Monoisotopic Mass: 242.19942808
• SMILES: N1(CCNC[C@@H]1CC(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: CC(C[C@H]1CNCCN1C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C13H26N2O2/c1-10(2)8-11-9-14-6-7-15(11)12(16)17-13(3,4)5/h10-11,14H,6-9H2,1-5H3/t11-/m0/s1
• InChIKey: WXGGVOBNOVOVAM-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-(2-methylpropyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-(2-methylpropyl)piperazine-1-carboxylate
• Synonyms: tert-Butyl (2S)-2-(2-methylprop-1-yl)piperazine-1-carboxylate; (2S)-1-(tert-Butoxycarbonyl)-2-isobutylpiperazine; (2S)-2-Isobutylpiperazine, N1-BOC protected; (S)-1-Boc-2-isobutylpiperazine; (S)-tert-butyl 2-isobutylpiperazine-1-carboxylate; (S)-1-Boc-2-异丁基哌嗪

Database IDs

• CAS Number: 674792-06-4; 674792-05-3
• MDL Number: MFCD03787916
• PubChem SID: 162042547
• PubChem CID: 17750437

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.15178743
• LogD (pH = 7.4): 1.5768701
• Log P: 2.2250714
• Molar Refractivity: 68.5363 cm^3
• Polarizability: 27.371313 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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%