3-iodo-4-(pyrrolidin-1-yl)benzoic acid

• ChemBase ID: 797211
• Molecular Formular: C11H12INO2
• Molecular Mass: 317.12295
• Monoisotopic Mass: 316.99127663
• SMILES: c1(C(=O)O)cc(c(cc1)N1CCCC1)I
• Canonical SMILES: Ic1cc(ccc1N1CCCC1)C(=O)O
• InChI: InChI=1S/C11H12INO2/c12-9-7-8(11(14)15)3-4-10(9)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H,14,15)
• InChIKey: HEJDNUMEEPEOLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-4-(pyrrolidin-1-yl)benzoic acid
• IUPAC Traditional name: 3-iodo-4-(pyrrolidin-1-yl)benzoic acid
• Synonyms: 3-Iodo-4-(pyrrolidin-1-yl)benzoic acid

Database IDs

• CAS Number: 1131588-16-3

CALCULATED PROPERTIES

• Acid pKa: 4.582424
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1074393
• LogD (pH = 7.4): 0.33235455
• Log P: 3.0736146
• Molar Refractivity: 68.6463 cm^3
• Polarizability: 25.655525 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%