4-propoxy-3-(pyrrolidin-1-yl)benzoic acid

• ChemBase ID: 31713
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: c1(N2CCCC2)cc(C(=O)O)ccc1OCCC
• Canonical SMILES: CCCOc1ccc(cc1N1CCCC1)C(=O)O
• InChI: InChI=1S/C14H19NO3/c1-2-9-18-13-6-5-11(14(16)17)10-12(13)15-7-3-4-8-15/h5-6,10H,2-4,7-9H2,1H3,(H,16,17)
• InChIKey: PXSDAEOYGNUDFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-propoxy-3-(pyrrolidin-1-yl)benzoic acid
• IUPAC Traditional name: 4-propoxy-3-(pyrrolidin-1-yl)benzoic acid
• Synonyms: 4-Propoxy-3-pyrrolidin-1-yl-benzoic acid

Database IDs

• MDL Number: MFCD11052203
• PubChem SID: 160995020
• PubChem CID: 17607997

CALCULATED PROPERTIES

• Acid pKa: 5.0488815
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.275569
• LogD (pH = 7.4): 0.533526
• Log P: 2.8663292
• Molar Refractivity: 71.0196 cm^3
• Polarizability: 26.637133 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