1-(5-methylpyridin-2-yl)ethan-1-one hydrochloride

• ChemBase ID: 136387
• Molecular Formular: C8H10ClNO
• Molecular Mass: 171.6241
• Monoisotopic Mass: 171.04509163
• SMILES: Cc1ccc(nc1)C(=O)C.Cl
• Canonical SMILES: Cc1ccc(nc1)C(=O)C.Cl
• InChI: InChI=1S/C8H9NO.ClH/c1-6-3-4-8(7(2)10)9-5-6;/h3-5H,1-2H3;1H
• InChIKey: GBXUOWJYJXVCLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methylpyridin-2-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 1-(5-methylpyridin-2-yl)ethanone hydrochloride
• Synonyms: 1-(5-Methyl-2-pyridinyl)ethanone hydrochloride

Database IDs

• MDL Number: MFCD18071234
• PubChem SID: 162230657
• PubChem CID: 53398903

CALCULATED PROPERTIES

• Acid pKa: 15.161575
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2104719
• LogD (pH = 7.4): 1.2124671
• Log P: 1.2124926
• Molar Refractivity: 38.9731 cm^3
• Polarizability: 14.932738 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C8H10ClNO

DETAILS

Sigma Aldrich - CBR00916

Other Notes
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Legal Information
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