tert-butyl 2-methylpiperazine-1-carboxylate

• ChemBase ID: 50510
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: N1(C(CNCC1)C)C(=O)OC(C)(C)C
• Canonical SMILES: CC1CNCCN1C(=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
• InChIKey: DATRVIMZZZVHMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-methylpiperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-methylpiperazine-1-carboxylate
• Synonyms: N-1-Boc-2-methylpiperazine; tert-Butyl 2-methylpiperazine-1-carboxylate; 1-(tert-Butoxycarbonyl)-2-methylpiperazine; 2-Methylpiperazine, N1-BOC protected; 1-Boc-2-Methylpiperazine; tert-butyl 2-methylpiperazine-1-carboxylate

Database IDs

• CAS Number: 120737-78-2
• MDL Number: MFCD02179168
• PubChem SID: 162055273
• PubChem CID: 15087784

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

Physical Property

• Hydrophobicity(logP): 2.084

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%