methyl piperazine-1-carboxylate hydrochloride

• ChemBase ID: 261259
• Molecular Formular: C6H13ClN2O2
• Molecular Mass: 180.63262
• Monoisotopic Mass: 180.06655535
• SMILES: C(=O)(N1CCNCC1)OC.Cl
• Canonical SMILES: COC(=O)N1CCNCC1.Cl
• InChI: InChI=1S/C6H12N2O2.ClH/c1-10-6(9)8-4-2-7-3-5-8;/h7H,2-5H2,1H3;1H
• InChIKey: RTMYJZVBCVZCCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12912837
• PubChem SID: 164317169
• PubChem CID: 18399648

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

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 0.328

Product Information

• Purity: 95%