3-(dimethoxymethyl)-5-methoxypyridine

• ChemBase ID: 32456
• Molecular Formular: C9H13NO3
• Molecular Mass: 183.20442
• Monoisotopic Mass: 183.08954328
• SMILES: c1(cncc(c1)C(OC)OC)OC
• Canonical SMILES: COc1cncc(c1)C(OC)OC
• InChI: InChI=1S/C9H13NO3/c1-11-8-4-7(5-10-6-8)9(12-2)13-3/h4-6,9H,1-3H3
• InChIKey: OJTOOZMDVZQFLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethoxymethyl)-5-methoxypyridine
• IUPAC Traditional name: 3-(dimethoxymethyl)-5-methoxypyridine
• Synonyms: 3-(Dimethoxymethyl)-5-methoxypyridine; 3-(Dimethoxymethyl)-5-methoxypyridine

Database IDs

• CAS Number: 1087659-15-1
• MDL Number: MFCD11052845
• PubChem SID: 160995763
• PubChem CID: 45361740

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.73576224
• LogD (pH = 7.4): 0.75236464
• Log P: 0.7525814
• Molar Refractivity: 47.7125 cm^3
• Polarizability: 18.869305 Å^3
• Polar Surface Area: 40.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H13NO3

DETAILS

Sigma Aldrich - ADE000459

Other Notes
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