2-(4-methylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 10865
• Molecular Formular: C13H22N2O3
• Molecular Mass: 254.32538
• Monoisotopic Mass: 254.16304257
• SMILES: C(=O)(N1CCN(CC1)C)C1C(C(=O)O)CCCC1
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCCCC1C(=O)O
• InChI: InChI=1S/C13H22N2O3/c1-14-6-8-15(9-7-14)12(16)10-4-2-3-5-11(10)13(17)18/h10-11H,2-9H2,1H3,(H,17,18)
• InChIKey: XKZDSAVFHPKHNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 2-(4-methylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
• Synonyms: 2-(4-Methyl-piperazine-1-carbonyl)-cyclohexanecarboxylic acid

Database IDs

• CAS Number: 331947-27-4
• MDL Number: MFCD00586050
• PubChem SID: 160974172
• PubChem CID: 306753

CALCULATED PROPERTIES

• Acid pKa: 4.303114
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8149185
• LogD (pH = 7.4): -2.2889428
• Log P: -1.8279305
• Molar Refractivity: 67.7515 cm^3
• Polarizability: 26.497253 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false