1-{4-[(propan-2-yl)amino]piperidin-1-yl}ethan-1-one

• ChemBase ID: 297707
• Molecular Formular: C10H20N2O
• Molecular Mass: 184.2786
• Monoisotopic Mass: 184.15756327
• SMILES: CC(C)NC1CCN(CC1)C(=O)C
• Canonical SMILES: CC(NC1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C10H20N2O/c1-8(2)11-10-4-6-12(7-5-10)9(3)13/h8,10-11H,4-7H2,1-3H3
• InChIKey: SFIVDPWNXSXQNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(propan-2-yl)amino]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-[4-(isopropylamino)piperidin-1-yl]ethanone
• Synonyms: 1-Acetyl-4-(isopropylamino)piperidine; 1-乙酰基-N-异丙氨基哌啶

Database IDs

• MDL Number: MFCD08061096
• PubChem SID: 180683238
• PubChem CID: 24208871

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.401096
• LogD (pH = 7.4): -3.0579796
• Log P: -0.16579503
• Molar Refractivity: 53.5831 cm^3
• Polarizability: 21.152966 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%