2-chloro-3-(dimethoxymethyl)-5-methylpyridine

• ChemBase ID: 50581
• Molecular Formular: C9H12ClNO2
• Molecular Mass: 201.65008
• Monoisotopic Mass: 201.05565631
• SMILES: c1(cnc(c(c1)C(OC)OC)Cl)C
• Canonical SMILES: COC(c1cc(C)cnc1Cl)OC
• InChI: InChI=1S/C9H12ClNO2/c1-6-4-7(8(10)11-5-6)9(12-2)13-3/h4-5,9H,1-3H3
• InChIKey: ZBWZVOJYHCOLOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(dimethoxymethyl)-5-methylpyridine
• IUPAC Traditional name: 2-chloro-3-(dimethoxymethyl)-5-methylpyridine
• Synonyms: 2-Chloro-3-(dimethoxymethyl)-5-methylpyridine; 2-Chloro-3-(dimethoxymethyl)-5-methylpyridine

Database IDs

• CAS Number: 1203499-69-7
• MDL Number: MFCD13563062
• PubChem SID: 162055344
• PubChem CID: 46318125

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2478797
• LogD (pH = 7.4): 2.2478957
• Log P: 2.247896
• Molar Refractivity: 52.1566 cm^3
• Polarizability: 20.064276 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H12ClNO2

DETAILS

Sigma Aldrich - ADE000772

Other Notes
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