1-cyclopropyl-2-(pyridin-2-yl)ethan-1-one

• ChemBase ID: 264032
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: C1(C(=O)Cc2ncccc2)CC1
• Canonical SMILES: O=C(C1CC1)Cc1ccccn1
• InChI: InChI=1S/C10H11NO/c12-10(8-4-5-8)7-9-3-1-2-6-11-9/h1-3,6,8H,4-5,7H2
• InChIKey: MBPIDEXJDRYAKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-2-(pyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-cyclopropyl-2-(pyridin-2-yl)ethanone
• Synonyms: 1-cyclopropyl-2-(pyridin-2-yl)ethan-1-one

Database IDs

• MDL Number: MFCD10694020
• PubChem SID: 164319942
• PubChem CID: 564185

CALCULATED PROPERTIES

• Acid pKa: 13.518878
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.858857
• LogD (pH = 7.4): 1.8882049
• Log P: 1.8885938
• Molar Refractivity: 45.787 cm^3
• Polarizability: 17.976679 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.517

Product Information

• Purity: 95%