1-[4-(3-chloropropoxy)-3-methoxyphenyl]ethan-1-one

• ChemBase ID: 53726
• Molecular Formular: C12H15ClO3
• Molecular Mass: 242.6987
• Monoisotopic Mass: 242.07097202
• SMILES: c1(cc(c(cc1)OCCCCl)OC)C(=O)C
• Canonical SMILES: ClCCCOc1ccc(cc1OC)C(=O)C
• InChI: InChI=1S/C12H15ClO3/c1-9(14)10-4-5-11(12(8-10)15-2)16-7-3-6-13/h4-5,8H,3,6-7H2,1-2H3
• InChIKey: RBBVSSYQKVBALO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-chloropropoxy)-3-methoxyphenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(3-chloropropoxy)-3-methoxyphenyl]ethanone
• Synonyms: 1-[4-(3-Chloropropoxy)-3-methoxyphenyl]ethan-1-one; 1-[4-(3-Chloropropoxy)-3-methoxyphenyl]ethanone; 3-(4-Acetyl-2-methoxyphenoxy)propyl Chloride; 1-[4-(3-Chloropropoxy)-3-methoxyphenyl]ethanone

Database IDs

• CAS Number: 58113-30-7
• MDL Number: MFCD05156572
• PubChem SID: 162058489
• PubChem CID: 7314264

CALCULATED PROPERTIES

• Acid pKa: 16.142185
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9400004
• LogD (pH = 7.4): 1.9400004
• Log P: 1.9400004
• Molar Refractivity: 63.5959 cm^3
• Polarizability: 24.627188 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 61 - 64 °C; 61-64°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%

DETAILS

Toronto Research Chemicals - C379715

Intermediate in the production of Iloperidone

REFERENCES

• Mutlib, A., et al.: J. Pharmacol. Exp. Ther., 286, 1285 (1995)
• Strupczewski, J., et al.: J. Med. Chem., 38, 1119 (1995)