4-[3-(methoxymethoxy)benzoyl]pyridine

• ChemBase ID: 58567
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: c1nccc(c1)C(=O)c1cccc(c1)OCOC
• Canonical SMILES: COCOc1cccc(c1)C(=O)c1ccncc1
• InChI: InChI=1S/C14H13NO3/c1-17-10-18-13-4-2-3-12(9-13)14(16)11-5-7-15-8-6-11/h2-9H,10H2,1H3
• InChIKey: WYSOVAPOWHZNAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(methoxymethoxy)benzoyl]pyridine
• IUPAC Traditional name: 4-[3-(methoxymethoxy)benzoyl]pyridine
• Synonyms: [3-(Methoxymethoxy)phenyl](pyridin-4-yl)methanone

Database IDs

• CAS Number: 938458-57-2
• MDL Number: MFCD09055153
• PubChem SID: 162063330
• PubChem CID: 28063036

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1185925
• LogD (pH = 7.4): 2.120358
• Log P: 2.1203806
• Molar Refractivity: 66.7928 cm^3
• Polarizability: 26.12751 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false