4-[(diethylamino)methyl]-3-iodobenzoic acid

• ChemBase ID: 797388
• Molecular Formular: C12H16INO2
• Molecular Mass: 333.16541
• Monoisotopic Mass: 333.02257676
• SMILES: c1(C(=O)O)cc(c(cc1)CN(CC)CC)I
• Canonical SMILES: CCN(Cc1ccc(cc1I)C(=O)O)CC
• InChI: InChI=1S/C12H16INO2/c1-3-14(4-2)8-10-6-5-9(12(15)16)7-11(10)13/h5-7H,3-4,8H2,1-2H3,(H,15,16)
• InChIKey: LJAILOXBKIZGIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(diethylamino)methyl]-3-iodobenzoic acid
• IUPAC Traditional name: 4-[(diethylamino)methyl]-3-iodobenzoic acid
• Synonyms: 4-((DiethylaMino)Methyl)-3-iodobenzoic acid

Database IDs

• CAS Number: 1131614-39-5

CALCULATED PROPERTIES

• Acid pKa: 3.6313102
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5588549
• LogD (pH = 7.4): 0.2921634
• Log P: 0.55207205
• Molar Refractivity: 74.7166 cm^3
• Polarizability: 28.504284 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%