2-[3-(methoxymethoxy)benzoyl]pyridine

• ChemBase ID: 58570
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: c1cccc(n1)C(=O)c1cccc(c1)OCOC
• Canonical SMILES: COCOc1cccc(c1)C(=O)c1ccccn1
• InChI: InChI=1S/C14H13NO3/c1-17-10-18-12-6-4-5-11(9-12)14(16)13-7-2-3-8-15-13/h2-9H,10H2,1H3
• InChIKey: VKCQLUAVVXDJHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(methoxymethoxy)benzoyl]pyridine
• IUPAC Traditional name: 2-[3-(methoxymethoxy)benzoyl]pyridine
• Synonyms: [3-(Methoxymethoxy)phenyl](pyridin-2-yl)methanone

Database IDs

• CAS Number: 474534-38-8
• MDL Number: MFCD09055147
• PubChem SID: 162063333
• PubChem CID: 15529553

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5058522
• LogD (pH = 7.4): 2.506226
• Log P: 2.5062308
• Molar Refractivity: 66.4208 cm^3
• Polarizability: 26.13104 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