4-chloro-N,N-bis(propan-2-yl)pyridine-2-carboxamide

• ChemBase ID: 29713
• Molecular Formular: C12H17ClN2O
• Molecular Mass: 240.72918
• Monoisotopic Mass: 240.10294085
• SMILES: c1cnc(cc1Cl)C(=O)N(C(C)C)C(C)C
• Canonical SMILES: CC(N(C(=O)c1nccc(c1)Cl)C(C)C)C
• InChI: InChI=1S/C12H17ClN2O/c1-8(2)15(9(3)4)12(16)11-7-10(13)5-6-14-11/h5-9H,1-4H3
• InChIKey: VMNWYVODDVOFPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N,N-bis(propan-2-yl)pyridine-2-carboxamide
• IUPAC Traditional name: 4-chloro-N,N-diisopropylpyridine-2-carboxamide
• Synonyms: 4-Chloro-N,N-diisopropylpicolinamide; 4-Chloro-N,N-diisopropylpicolinamide

Database IDs

• CAS Number: 168428-76-0
• MDL Number: MFCD08705678
• PubChem SID: 160993020
• PubChem CID: 11299458

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5902252
• LogD (pH = 7.4): 2.5902267
• Log P: 2.590227
• Molar Refractivity: 65.5405 cm^3
• Polarizability: 25.199623 Å^3
• Polar Surface Area: 33.2 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): C12H17ClN2O

DETAILS

Sigma Aldrich - ADE000422

Other Notes
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