2-[4-(pyrrolidin-1-ylmethyl)phenoxy]acetic acid

• ChemBase ID: 17027
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: c1(CN2CCCC2)ccc(cc1)OCC(=O)O
• Canonical SMILES: OC(=O)COc1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C13H17NO3/c15-13(16)10-17-12-5-3-11(4-6-12)9-14-7-1-2-8-14/h3-6H,1-2,7-10H2,(H,15,16)
• InChIKey: LJOXUKQXBKXEOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(pyrrolidin-1-ylmethyl)phenoxy]acetic acid
• IUPAC Traditional name: 4-(pyrrolidin-1-ylmethyl)phenoxyacetic acid
• Synonyms: (4-Pyrrolidin-1-ylmethyl-phenoxy)-acetic acid

Database IDs

• MDL Number: MFCD07392121
• PubChem SID: 160980334
• PubChem CID: 6488212

CALCULATED PROPERTIES

• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.1903045
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0916467
• LogD (pH = 7.4): -1.0977838
• Log P: -1.0906624
• Molar Refractivity: 64.6895 cm^3
• Polarizability: 25.20374 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false