methyl piperazine-1-carboxylate

• ChemBase ID: 287351
• Molecular Formular: C6H12N2O2
• Molecular Mass: 144.17168
• Monoisotopic Mass: 144.08987763
• SMILES: O=C(N1CCNCC1)OC
• Canonical SMILES: COC(=O)N1CCNCC1
• InChI: InChI=1S/C6H12N2O2/c1-10-6(9)8-4-2-7-3-5-8/h7H,2-5H2,1H3
• InChIKey: ZPJZSEHCMJYUPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl piperazine-1-carboxylate
• IUPAC Traditional name: methyl piperazine-1-carboxylate
• Synonyms: Methyl piperazine-1-carboxylate

Database IDs

• CAS Number: 50606-31-0
• PubChem SID: 180672882
• PubChem CID: 142729

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7680614
• LogD (pH = 7.4): -1.0552068
• Log P: -0.4995734
• Molar Refractivity: 36.6383 cm^3
• Polarizability: 14.520407 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%