(4-methoxy-3,5-dimethylpyridin-2-yl)methyl acetate

• ChemBase ID: 139090
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: Cc1cnc(c(c1OC)C)COC(=O)C
• Canonical SMILES: COc1c(C)cnc(c1C)COC(=O)C
• InChI: InChI=1S/C11H15NO3/c1-7-5-12-10(6-15-9(3)13)8(2)11(7)14-4/h5H,6H2,1-4H3
• InChIKey: OKIMSBLHXKXTTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methoxy-3,5-dimethylpyridin-2-yl)methyl acetate
• IUPAC Traditional name: (4-methoxy-3,5-dimethylpyridin-2-yl)methyl acetate
• Synonyms: 2-(Acetoxymethyl)-4-methoxy-3,5-dimethylpyridine; 2-(乙酰氧基甲基)-4-甲氧基-3,5-二甲基吡啶

Database IDs

• CAS Number: 91219-90-8
• MDL Number: MFCD03701547
• PubChem SID: 162233340; 24879929
• PubChem CID: 5067289

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6591704
• LogD (pH = 7.4): 1.3533034
• Log P: 1.3799925
• Molar Refractivity: 55.8919 cm^3
• Polarizability: 21.78028 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45.5-49.5 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H15NO3