5-chloro-2,3-dimethoxypyridine-4-carbaldehyde

• ChemBase ID: 65593
• Molecular Formular: C8H8ClNO3
• Molecular Mass: 201.60702
• Monoisotopic Mass: 201.0192708
• SMILES: c1(cnc(c(c1C=O)OC)OC)Cl
• Canonical SMILES: COc1c(OC)ncc(c1C=O)Cl
• InChI: InChI=1S/C8H8ClNO3/c1-12-7-5(4-11)6(9)3-10-8(7)13-2/h3-4H,1-2H3
• InChIKey: YDVRFQLEURGEFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,3-dimethoxypyridine-4-carbaldehyde
• IUPAC Traditional name: 5-chloro-2,3-dimethoxypyridine-4-carbaldehyde
• Synonyms: 5-Chloro-2,3-dimethoxyisonicotinaldehyde; 5-Chloro-2,3-dimethoxyisonicotinaldehyde

Database IDs

• MDL Number: MFCD20487003
• PubChem SID: 162031332
• PubChem CID: 71299095

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3512349
• LogD (pH = 7.4): 1.3512354
• Log P: 1.3512354
• Molar Refractivity: 48.5298 cm^3
• Polarizability: 18.381123 Å^3
• Polar Surface Area: 48.42 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): C8H8ClNO3

DETAILS

Sigma Aldrich - ADE000229

Other Notes
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