1-acetylpiperidine-4-carbonyl chloride

• ChemBase ID: 10377
• Molecular Formular: C8H12ClNO2
• Molecular Mass: 189.63938
• Monoisotopic Mass: 189.05565631
• SMILES: N1(C(=O)C)CCC(C(=O)Cl)CC1
• Canonical SMILES: ClC(=O)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C8H12ClNO2/c1-6(11)10-4-2-7(3-5-10)8(9)12/h7H,2-5H2,1H3
• InChIKey: OHCPVLJEAHBMEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetylpiperidine-4-carbonyl chloride
• IUPAC Traditional name: 1-acetylpiperidine-4-carbonyl chloride
• Synonyms: N-Acetylisonipecotoyl chloride; 1-Acetylpiperidine-4-carbonyl chloride, 97%, may contain up to ca 1M free HCl; 1-Acetylisonipecotoyl chloride; 1-Acetylpiperidine-4-carbonyl chloride; 1-Acetyl-4-piperidinecarbonyl Chloride; 1-Acetylpiperidin-4-ylcarbonyl Chloride; 1-Acetyl Isonipecotoyl Chloride; 1-乙酰基哌啶-4-酰基氯, 97%, 最高可能含1M游离盐酸

Database IDs

• CAS Number: 59084-16-1
• EC Number: 261-594-7
• MDL Number: MFCD02094017
• Beilstein Number: 389571
• PubChem SID: 160973684
• PubChem CID: 100950

CALCULATED PROPERTIES

• Acid pKa: 19.555254
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.02350402
• LogD (pH = 7.4): 0.023504093
• Log P: 0.023504093
• Molar Refractivity: 46.4997 cm^3
• Polarizability: 17.964056 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethyl Acetate; Methanol
• Apperance: Yellow to Pale Orange Solid
• Melting Point: 131-133°C; 131-133°C; 82-85°C

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere
• Storage Warning: Corrosive; IRRITANT, CORROSIVE; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - A179550

A synthetic intermediate in the preparation of CNS depressants.

REFERENCES

• Imamura, S., et al.: J. Med. Chem., 49, 2784 (2006)
• Barber, C., et al.: Bioorg. Med. Chem. Lett., 19, 1499 (2006)