4-[3-(dibutylamino)propoxy]benzoic acid hydrochloride

• ChemBase ID: 166994
• Molecular Formular: C18H30ClNO3
• Molecular Mass: 343.8887
• Monoisotopic Mass: 343.19142151
• SMILES: c1(ccc(cc1)OCCCN(CCCC)CCCC)C(=O)O.Cl
• Canonical SMILES: CCCCN(CCCC)CCCOc1ccc(cc1)C(=O)O.Cl
• InChI: InChI=1S/C18H29NO3.ClH/c1-3-5-12-19(13-6-4-2)14-7-15-22-17-10-8-16(9-11-17)18(20)21;/h8-11H,3-7,12-15H2,1-2H3,(H,20,21);1H
• InChIKey: HEXBWGNCINCLCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(dibutylamino)propoxy]benzoic acid hydrochloride
• IUPAC Traditional name: 4-[3-(dibutylamino)propoxy]benzoic acid hydrochloride
• Synonyms: 4-[3-(Dibutylamino)propoxy]benzoic Acid Hydrochloride

Database IDs

• CAS Number: 437651-44-0
• MDL Number: MFCD18072485
• PubChem SID: 162261127
• PubChem CID: 10269013

CALCULATED PROPERTIES

• Acid pKa: 4.362425
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4437256
• LogD (pH = 7.4): 1.4681991
• Log P: 1.4679462
• Molar Refractivity: 90.4091 cm^3
• Polarizability: 35.109985 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 155-157°C

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - D427200

Dronedarone (D679445) intermediate.

REFERENCES

• Oshishi, Y., et al.: Chem. Pharm. Bull., 33, 2854 (1985)