tert-butyl (2S)-2-methylpiperazine-1-carboxylate

• ChemBase ID: 64681
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: C(=O)(N1[C@H](CNCC1)C)OC(C)(C)C
• Canonical SMILES: C[C@H]1CNCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H20N2O2/c1-8-7-11-5-6-12(8)9(13)14-10(2,3)4/h8,11H,5-7H2,1-4H3/t8-/m0/s1
• InChIKey: DATRVIMZZZVHMP-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-methylpiperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-methylpiperazine-1-carboxylate
• Synonyms: (2S)-2-Methyl-1-piperazinecarboxylic Acid 1,1-Dimethylethyl Ester; (S)-2-Methylpiperazine-1-carboxylic Acid tert-Butyl Ester; tert-Butyl (2S)-2-Methylpiperazine-1-carboxylate; (S)-1-Boc-2-Methylpiperazine; tert-Butyl (2S)-2-methylpiperazine-1-carboxylate (2S)-1-(tert-Butoxycarbonyl)-2-methylpiperazine; (2S)-2-Methylpiperazine, N1-BOC protected 98%

Database IDs

• CAS Number: 169447-70-5
• MDL Number: MFCD01862121
• PubChem SID: 162030420
• PubChem CID: 10081508

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.407174
• LogD (pH = 7.4): 0.32161155
• Log P: 0.9709613
• Molar Refractivity: 54.8627 cm^3
• Polarizability: 21.854008 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - B656975

Used in the preparation of pyrazolo[3,4-b]pyridine dual pharmacophores as PDE4-muscarinic antagonists.

REFERENCES

• Li, J., et al.: J. Med. Chem., 47, 1704 (2004)
• Jarvie, E., et al.: Br. J. Pharmacol., 150, 455 (2004)
• Sanger, G., et al.: Drug Discovery Today, 13, 234 (2004)