2-[(4-ethylpiperazin-1-yl)methyl]benzoic acid

• ChemBase ID: 66452
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: C(=O)(c1c(cccc1)CN1CCN(CC1)CC)O
• Canonical SMILES: CCN1CCN(CC1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C14H20N2O2/c1-2-15-7-9-16(10-8-15)11-12-5-3-4-6-13(12)14(17)18/h3-6H,2,7-11H2,1H3,(H,17,18)
• InChIKey: LMGWAELHZKYHGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-ethylpiperazin-1-yl)methyl]benzoic acid
• IUPAC Traditional name: 2-[(4-ethylpiperazin-1-yl)methyl]benzoic acid
• Synonyms: 2-(4-Ethylpiperazin-1-ylmethyl)benzoic acid

Database IDs

• CAS Number: 914349-54-5
• MDL Number: MFCD06797778
• PubChem SID: 162032190
• PubChem CID: 20993518

CALCULATED PROPERTIES

• Acid pKa: 2.3686888
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.95642513
• LogD (pH = 7.4): -0.97187024
• Log P: -0.9536868
• Molar Refractivity: 72.6556 cm^3
• Polarizability: 27.86114 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%