6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid

• ChemBase ID: 11502
• Molecular Formular: C13H20N2O3
• Molecular Mass: 252.3095
• Monoisotopic Mass: 252.14739251
• SMILES: C1(CC=CCC1C(=O)N1CCN(CC1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CC=CCC1C(=O)O
• InChI: InChI=1S/C13H20N2O3/c1-14-6-8-15(9-7-14)12(16)10-4-2-3-5-11(10)13(17)18/h2-3,10-11H,4-9H2,1H3,(H,17,18)
• InChIKey: YSXCAKJMKCEGPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
• IUPAC Traditional name: 6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
• Synonyms: 6-(4-Methyl-piperazine-1-carbonyl)-cyclohex-3-enecarboxylic acid; 6-(4-methylpiperazine-1-carbonyl)cyclohex-3-enecarboxylic acid

Database IDs

• CAS Number: 436087-12-6
• MDL Number: MFCD03377586
• PubChem SID: 160974809
• PubChem CID: 3148332

CALCULATED PROPERTIES

• Acid pKa: 4.255113
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2003348
• LogD (pH = 7.4): -2.6724446
• Log P: -2.2149634
• Molar Refractivity: 68.8681 cm^3
• Polarizability: 26.25046 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