4-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}benzoic acid

• ChemBase ID: 31565
• Molecular Formular: C14H20N2O3
• Molecular Mass: 264.3202
• Monoisotopic Mass: 264.14739251
• SMILES: C(=O)(c1ccc(CN2CCN(CC2)CCO)cc1)O
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H20N2O3/c17-10-9-15-5-7-16(8-6-15)11-12-1-3-13(4-2-12)14(18)19/h1-4,17H,5-11H2,(H,18,19)
• InChIKey: ZDFVKANPVGUALI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}benzoic acid
• IUPAC Traditional name: 4-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}benzoic acid
• Synonyms: 4-[4-(2-Hydroxy-ethyl)-piperazin-1-ylmethyl]-benzoic acid

Database IDs

• MDL Number: MFCD09720187
• PubChem SID: 160994872
• PubChem CID: 17606053

CALCULATED PROPERTIES

• Acid pKa: 3.8729465
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.996374
• LogD (pH = 7.4): -2.033658
• Log P: -1.9918885
• Molar Refractivity: 74.1993 cm^3
• Polarizability: 28.486605 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false