3-(pyrrolidin-1-yl)benzoic acid

• ChemBase ID: 16705
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: c1(N2CCCC2)cc(ccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(c1)N1CCCC1
• InChI: InChI=1S/C11H13NO2/c13-11(14)9-4-3-5-10(8-9)12-6-1-2-7-12/h3-5,8H,1-2,6-7H2,(H,13,14)
• InChIKey: HRVWGEKZONYEMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidin-1-yl)benzoic acid
• IUPAC Traditional name: 3-(pyrrolidin-1-yl)benzoic acid
• Synonyms: 3-(pyrrolidin-1-yl)benzoic acid; 1-(3-Carboxyphenyl)pyrrolidine; 3-(Pyrrolidin-1-yl)benzoic acid 97%; 3-pyrrolidin-1-ylbenzoic acid; 3-Pyrrolidin-1-yl-benzoic acid

Database IDs

• CAS Number: 72548-79-9
• MDL Number: MFCD03426724
• PubChem SID: 160980012
• PubChem CID: 651721

CALCULATED PROPERTIES

• Acid pKa: 4.9681487
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2880936
• LogD (pH = 7.4): -0.4470467
• Log P: 1.6712995
• Molar Refractivity: 55.2838 cm^3
• Polarizability: 20.430376 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215-217°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%