1-[4-(methylamino)piperidin-1-yl]ethan-1-one

• ChemBase ID: 67769
• Molecular Formular: C8H16N2O
• Molecular Mass: 156.22544
• Monoisotopic Mass: 156.12626314
• SMILES: N1(CCC(CC1)NC)C(=O)C
• Canonical SMILES: CNC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C8H16N2O/c1-7(11)10-5-3-8(9-2)4-6-10/h8-9H,3-6H2,1-2H3
• InChIKey: RSEPODZAQBVPOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(methylamino)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(methylamino)piperidin-1-yl]ethanone
• Synonyms: 1-Acetyl-4-(methylamino)piperidine; 1-[4-(Methylamino)piperidin-1-yl]ethan-1-one; 1-Acetyl-N-methylpiperidin-4-amine; 1-Acetyl-4-(methylamino)piperidine; 1-乙酰基-N-甲氨基哌啶

Database IDs

• CAS Number: 139062-96-7
• MDL Number: MFCD07367773
• PubChem SID: 162033504
• PubChem CID: 19761265

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.171317
• LogD (pH = 7.4): -3.7299774
• Log P: -0.939178
• Molar Refractivity: 44.4157 cm^3
• Polarizability: 17.470844 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3259
• 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: 95+%