5-(dimethoxymethyl)-2,3-dimethoxypyridine

• ChemBase ID: 32519
• Molecular Formular: C10H15NO4
• Molecular Mass: 213.2304
• Monoisotopic Mass: 213.10010797
• SMILES: c1(c(ncc(c1)C(OC)OC)OC)OC
• Canonical SMILES: COC(c1cnc(c(c1)OC)OC)OC
• InChI: InChI=1S/C10H15NO4/c1-12-8-5-7(10(14-3)15-4)6-11-9(8)13-2/h5-6,10H,1-4H3
• InChIKey: VACAOLMSYJQYRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethoxymethyl)-2,3-dimethoxypyridine
• IUPAC Traditional name: 5-(dimethoxymethyl)-2,3-dimethoxypyridine
• Synonyms: 5-(Dimethoxymethyl)-2,3-dimethoxypyridine; 5-(Dimethoxymethyl)-2,3-dimethoxypyridine

Database IDs

• CAS Number: 1138443-97-6
• MDL Number: MFCD11857665
• PubChem SID: 160995826
• PubChem CID: 46736764

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1892097
• LogD (pH = 7.4): 1.1893657
• Log P: 1.1893677
• Molar Refractivity: 54.4892 cm^3
• Polarizability: 21.41952 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H15NO4

DETAILS

Sigma Aldrich - ADE000528

Other Notes
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