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

• ChemBase ID: 15803
• Molecular Formular: C13H18ClNO3
• Molecular Mass: 271.73992
• Monoisotopic Mass: 271.09752112
• SMILES: C(c1c(cccc1)OCC(=O)O)N1CCCC1.Cl
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCCC1.Cl
• InChI: InChI=1S/C13H17NO3.ClH/c15-13(16)10-17-12-6-2-1-5-11(12)9-14-7-3-4-8-14;/h1-2,5-6H,3-4,7-10H2,(H,15,16);1H
• InChIKey: KYOZDBHFYZZSHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06801276
• PubChem SID: 160979110
• PubChem CID: 45075052

CALCULATED PROPERTIES

• Acid pKa: 3.6677933
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0935585
• LogD (pH = 7.4): -1.1044635
• Log P: -1.090422
• Molar Refractivity: 64.6895 cm^3
• Polarizability: 25.203978 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