2-propoxy-5-(pyrrolidin-1-yl)benzoic acid hydrochloride

• ChemBase ID: 31681
• Molecular Formular: C14H20ClNO3
• Molecular Mass: 285.7665
• Monoisotopic Mass: 285.11317119
• SMILES: c1(cc(N2CCCC2)ccc1OCCC)C(=O)O.Cl
• Canonical SMILES: CCCOc1ccc(cc1C(=O)O)N1CCCC1.Cl
• InChI: InChI=1S/C14H19NO3.ClH/c1-2-9-18-13-6-5-11(10-12(13)14(16)17)15-7-3-4-8-15;/h5-6,10H,2-4,7-9H2,1H3,(H,16,17);1H
• InChIKey: UPVRYZIENUSXSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propoxy-5-(pyrrolidin-1-yl)benzoic acid hydrochloride
• IUPAC Traditional name: 2-propoxy-5-(pyrrolidin-1-yl)benzoic acid hydrochloride
• Synonyms: 2-Propoxy-5-pyrrolidin-1-yl-benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD11506599
• PubChem SID: 160994988
• PubChem CID: 46736528

CALCULATED PROPERTIES

• Acid pKa: 2.9118202
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0642289
• LogD (pH = 7.4): 0.040128235
• Log P: 1.1089268
• Molar Refractivity: 71.0196 cm^3
• Polarizability: 26.637724 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