2-chloro-N-methoxy-N,5-dimethylpyridine-3-carboxamide

• ChemBase ID: 50577
• Molecular Formular: C9H11ClN2O2
• Molecular Mass: 214.64884
• Monoisotopic Mass: 214.05090528
• SMILES: c1(cnc(c(c1)C(=O)N(C)OC)Cl)C
• Canonical SMILES: CON(C(=O)c1cc(C)cnc1Cl)C
• InChI: InChI=1S/C9H11ClN2O2/c1-6-4-7(8(10)11-5-6)9(13)12(2)14-3/h4-5H,1-3H3
• InChIKey: HYCMGOXJFZMPHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-methoxy-N,5-dimethylpyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-methoxy-N,5-dimethylpyridine-3-carboxamide
• Synonyms: 2-Chloro-N-methoxy-N,5-dimethylnicotinamide; 2-Chloro-N-methoxy-N,5-dimethylnicotinamide

Database IDs

• CAS Number: 1203499-50-6
• MDL Number: MFCD13563059
• PubChem SID: 162055340
• PubChem CID: 46318120

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5423093
• LogD (pH = 7.4): 1.5423119
• Log P: 1.542312
• Molar Refractivity: 55.0304 cm^3
• Polarizability: 20.426174 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H11ClN2O2

DETAILS

Sigma Aldrich - ADE000765

Other Notes
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