1-cyclopropanecarbonylpiperidin-4-one

• ChemBase ID: 33167
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: C(=O)(N1CCC(=O)CC1)C1CC1
• Canonical SMILES: O=C(C1CC1)N1CCC(=O)CC1
• InChI: InChI=1S/C9H13NO2/c11-8-3-5-10(6-4-8)9(12)7-1-2-7/h7H,1-6H2
• InChIKey: WOWAAVPJNOLUDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropanecarbonylpiperidin-4-one
• IUPAC Traditional name: 1-cyclopropanecarbonylpiperidin-4-one
• Synonyms: 1-(Cyclopropylcarbonyl)-4-piperidinone; 1-(Cyclopropylcarbonyl)piperidin-4-one; 1-(cyclopropylcarbonyl)-4-piperidinone; 1-cyclopropanecarbonylpiperidin-4-one

Database IDs

• CAS Number: 63463-43-4
• MDL Number: MFCD09949954
• PubChem SID: 160996474
• PubChem CID: 14994968

CALCULATED PROPERTIES

• Acid pKa: 18.681524
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.17982322
• LogD (pH = 7.4): 0.17982335
• Log P: 0.17982335
• Molar Refractivity: 44.1339 cm^3
• Polarizability: 17.157507 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): -0.292

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C9H13NO2

DETAILS

Sigma Aldrich - CBR00417

Other Notes
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Legal Information
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