2-methylpropyl piperazine-1-carboxylate hydrochloride

• ChemBase ID: 266812
• Molecular Formular: C9H19ClN2O2
• Molecular Mass: 222.71236
• Monoisotopic Mass: 222.11350554
• SMILES: C(=O)(N1CCNCC1)OCC(C)C.Cl
• Canonical SMILES: CC(COC(=O)N1CCNCC1)C.Cl
• InChI: InChI=1S/C9H18N2O2.ClH/c1-8(2)7-13-9(12)11-5-3-10-4-6-11;/h8,10H,3-7H2,1-2H3;1H
• InChIKey: OFKGCLVLBHMKTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl piperazine-1-carboxylate hydrochloride
• IUPAC Traditional name: 2-methylpropyl piperazine-1-carboxylate hydrochloride
• Synonyms: 2-methylpropyl piperazine-1-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD16040066
• PubChem SID: 164322722
• PubChem CID: 47002835

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5237582
• LogD (pH = 7.4): 0.1890965
• Log P: 0.74472976
• Molar Refractivity: 50.3825 cm^3
• Polarizability: 20.017399 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 1.785

Product Information

• Purity: 95%