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

• ChemBase ID: 31567
• Molecular Formular: C13H18ClNO3
• Molecular Mass: 271.73992
• Monoisotopic Mass: 271.09752112
• SMILES: C(=O)(c1cc(OCCN2CCCC2)ccc1)O.Cl
• Canonical SMILES: OC(=O)c1cccc(c1)OCCN1CCCC1.Cl
• InChI: InChI=1S/C13H17NO3.ClH/c15-13(16)11-4-3-5-12(10-11)17-9-8-14-6-1-2-7-14;/h3-5,10H,1-2,6-9H2,(H,15,16);1H
• InChIKey: DNEHUZGXIYVQLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11506589
• PubChem SID: 160994874
• PubChem CID: 45920376

CALCULATED PROPERTIES

• Acid pKa: 3.628714
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.83656716
• LogD (pH = 7.4): -0.8408654
• Log P: -0.83353513
• Molar Refractivity: 65.3375 cm^3
• Polarizability: 25.179585 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