4-[2-(pyrrolidin-1-yl)ethoxy]benzoic acid

• ChemBase ID: 18745
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: C(=O)(c1ccc(cc1)OCCN1CCCC1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)OCCN1CCCC1
• InChI: InChI=1S/C13H17NO3/c15-13(16)11-3-5-12(6-4-11)17-10-9-14-7-1-2-8-14/h3-6H,1-2,7-10H2,(H,15,16)
• InChIKey: WXHIHVWVXVVGAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(pyrrolidin-1-yl)ethoxy]benzoic acid
• IUPAC Traditional name: 4-[2-(pyrrolidin-1-yl)ethoxy]benzoic acid
• Synonyms: 4-(2-Pyrrolidin-1-yl-ethoxy)-benzoic acid; 4-(2-(pyrrolidin-1-yl)ethoxy)benzoic acid

Database IDs

• MDL Number: MFCD08146598
• PubChem SID: 160982052
• PubChem CID: 6504228

CALCULATED PROPERTIES

• Acid pKa: 4.149917
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.84382164
• LogD (pH = 7.4): -0.8371806
• Log P: -0.8320966
• Molar Refractivity: 65.3375 cm^3
• Polarizability: 25.179049 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false