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

• ChemBase ID: 31860
• Molecular Formular: C14H20ClNO3
• Molecular Mass: 285.7665
• Monoisotopic Mass: 285.11317119
• SMILES: C(=O)(c1cc(OCCCN2CCCC2)ccc1)O.Cl
• Canonical SMILES: OC(=O)c1cccc(c1)OCCCN1CCCC1.Cl
• InChI: InChI=1S/C14H19NO3.ClH/c16-14(17)12-5-3-6-13(11-12)18-10-4-9-15-7-1-2-8-15;/h3,5-6,11H,1-2,4,7-10H2,(H,16,17);1H
• InChIKey: IAXBLRQXUNSSTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11506625
• PubChem SID: 160995167
• PubChem CID: 45920380

CALCULATED PROPERTIES

• Acid pKa: 3.7234123
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7786937
• LogD (pH = 7.4): -0.77631474
• Log P: -0.77428806
• Molar Refractivity: 70.2029 cm^3
• Polarizability: 27.01826 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