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

• ChemBase ID: 271546
• Molecular Formular: C15H22N2O4
• Molecular Mass: 294.34618
• Monoisotopic Mass: 294.15795719
• SMILES: C1(C(=O)N2CCN(CC2)CCO)C2C=CC(C1C(=O)O)C2
• Canonical SMILES: OCCN1CCN(CC1)C(=O)C1C2C=CC(C1C(=O)O)C2
• InChI: InChI=1S/C15H22N2O4/c18-8-7-16-3-5-17(6-4-16)14(19)12-10-1-2-11(9-10)13(12)15(20)21/h1-2,10-13,18H,3-9H2,(H,20,21)
• InChIKey: ROYMUXAWZLOZIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• IUPAC Traditional name: 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• Synonyms: 3-{[4-(2-hydroxyethyl)piperazin-1-yl]carbonyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

Database IDs

• MDL Number: MFCD01534220
• PubChem SID: 164327456
• PubChem CID: 3244451

CALCULATED PROPERTIES

• Acid pKa: 4.055629
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.240758
• LogD (pH = 7.4): -3.804399
• Log P: -3.2552
• Molar Refractivity: 77.8544 cm^3
• Polarizability: 29.855804 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): -1.578

Product Information

• Purity: 95%