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

• ChemBase ID: 297676
• Molecular Formular: C9H18N2O
• Molecular Mass: 170.25202
• Monoisotopic Mass: 170.14191321
• SMILES: CCC(=O)N1CCC(CC1)NC
• Canonical SMILES: CNC1CCN(CC1)C(=O)CC
• InChI: InChI=1S/C9H18N2O/c1-3-9(12)11-6-4-8(10-2)5-7-11/h8,10H,3-7H2,1-2H3
• InChIKey: RRUSDXAHDXKSFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(methylamino)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 1-[4-(methylamino)piperidin-1-yl]propan-1-one
• Synonyms: N-Methyl-1-propionyl-4-piperidinamine; 4-Methylamino-1-propionylpiperidine; 4-甲基氨基-1-丙酰哌啶

Database IDs

• MDL Number: MFCD08061056
• PubChem SID: 180683207
• PubChem CID: 24208856

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.4707813
• LogD (pH = 7.4): -3.0294414
• Log P: -0.23864216
• Molar Refractivity: 49.0426 cm^3
• Polarizability: 19.311396 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: 97%