1-(2-chloropyridin-3-yl)-3,3-dimethylazetidin-2-one

• ChemBase ID: 297508
• Molecular Formular: C10H11ClN2O
• Molecular Mass: 210.66014
• Monoisotopic Mass: 210.05599066
• SMILES: CC1(CN(C1=O)c1cccnc1Cl)C
• Canonical SMILES: O=C1N(CC1(C)C)c1cccnc1Cl
• InChI: InChI=1S/C10H11ClN2O/c1-10(2)6-13(9(10)14)7-4-3-5-12-8(7)11/h3-5H,6H2,1-2H3
• InChIKey: FDKCNYDPODUNGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloropyridin-3-yl)-3,3-dimethylazetidin-2-one
• IUPAC Traditional name: 1-(2-chloropyridin-3-yl)-3,3-dimethylazetidin-2-one
• Synonyms: 1-(2-Chloropyridin-3-yl)-3,3-dimethylazetidin-2-one; 1-(2-Chloro-3-pyridyl)-3,3-dimethyl-2-azetidinone; 1-(2-氯-3-吡啶)-3,3-二甲基氮杂环丁烷-2-酮

Database IDs

• CAS Number: 339100-95-7
• MDL Number: MFCD00793433
• PubChem SID: 180683039
• PubChem CID: 1486825

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7189089
• LogD (pH = 7.4): 1.7189139
• Log P: 1.718914
• Molar Refractivity: 54.9619 cm^3
• Polarizability: 21.075293 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-36-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A