3-(4-methylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

• ChemBase ID: 11503
• Molecular Formular: C14H20N2O3
• Molecular Mass: 264.3202
• Monoisotopic Mass: 264.14739251
• SMILES: C1(C(=O)N2CCN(CC2)C)C2C=CC(C1C(=O)O)C2
• Canonical SMILES: CN1CCN(CC1)C(=O)C1C2C=CC(C1C(=O)O)C2
• InChI: InChI=1S/C14H20N2O3/c1-15-4-6-16(7-5-15)13(17)11-9-2-3-10(8-9)12(11)14(18)19/h2-3,9-12H,4-8H2,1H3,(H,18,19)
• InChIKey: UOVMFIQDEOSINK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• IUPAC Traditional name: 3-(4-methylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• Synonyms: 3-(4-Methyl-piperazine-1-carbonyl)-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

Database IDs

• CAS Number: 436811-00-6
• MDL Number: MFCD06799412
• PubChem SID: 160974810
• PubChem CID: 651269

CALCULATED PROPERTIES

• Acid pKa: 4.178834
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5697367
• LogD (pH = 7.4): -3.038309
• Log P: -2.5865693
• Molar Refractivity: 71.5621 cm^3
• Polarizability: 27.366383 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