2-[3-(pyrrolidin-1-yl)propoxy]benzoic acid

• ChemBase ID: 31613
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: c1(C(=O)O)c(OCCCN2CCCC2)cccc1
• Canonical SMILES: OC(=O)c1ccccc1OCCCN1CCCC1
• InChI: InChI=1S/C14H19NO3/c16-14(17)12-6-1-2-7-13(12)18-11-5-10-15-8-3-4-9-15/h1-2,6-7H,3-5,8-11H2,(H,16,17)
• InChIKey: TVXLDLNBGHLXHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(pyrrolidin-1-yl)propoxy]benzoic acid
• IUPAC Traditional name: 2-[3-(pyrrolidin-1-yl)propoxy]benzoic acid
• Synonyms: 2-(3-Pyrrolidin-1-yl-propoxy)-benzoic acid

Database IDs

• MDL Number: MFCD09039912
• PubChem SID: 160994920
• PubChem CID: 17606951

CALCULATED PROPERTIES

• Acid pKa: 3.5911527
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.77726454
• LogD (pH = 7.4): -0.7765956
• Log P: -0.7743531
• Molar Refractivity: 70.2029 cm^3
• Polarizability: 27.02047 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false