N-(3-iodo-4-methoxypyridin-2-yl)-2,2-dimethylpropanamide

• ChemBase ID: 23743
• Molecular Formular: C11H15IN2O2
• Molecular Mass: 334.15347
• Monoisotopic Mass: 334.01782573
• SMILES: c1cnc(c(c1OC)I)NC(=O)C(C)(C)C
• Canonical SMILES: COc1ccnc(c1I)NC(=O)C(C)(C)C
• InChI: InChI=1S/C11H15IN2O2/c1-11(2,3)10(15)14-9-8(12)7(16-4)5-6-13-9/h5-6H,1-4H3,(H,13,14,15)
• InChIKey: QBAGSGZCYLRPEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-iodo-4-methoxypyridin-2-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(3-iodo-4-methoxypyridin-2-yl)-2,2-dimethylpropanamide
• Synonyms: N-(3-Iodo-4-methoxy-pyridin-2-yl)-2,2-dimethyl-propionamide; N-(3-Iodo-4-methoxy-pyridin-2-yl)-2,2-dimethyl-propionamide

Database IDs

• CAS Number: 898561-62-1
• MDL Number: MFCD08235132
• PubChem SID: 160987050
• PubChem CID: 24229177

CALCULATED PROPERTIES

• Acid pKa: 11.4832115
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1443233
• LogD (pH = 7.4): 3.1583338
• Log P: 3.158551
• Molar Refractivity: 72.6057 cm^3
• Polarizability: 27.592405 Å^3
• Polar Surface Area: 51.22 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): C11H15IN2O2

DETAILS

Sigma Aldrich - ADE000366

Other Notes
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