N-methoxy-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

• ChemBase ID: 23830
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: c1(cnc2c(c1)cc[nH]2)C(=O)N(C)OC
• Canonical SMILES: CON(C(=O)c1cnc2c(c1)cc[nH]2)C
• InChI: InChI=1S/C10H11N3O2/c1-13(15-2)10(14)8-5-7-3-4-11-9(7)12-6-8/h3-6H,1-2H3,(H,11,12)
• InChIKey: HGYNJNSMXQICAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methoxy-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
• IUPAC Traditional name: N-methoxy-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
• Synonyms: 1H-Pyrrolo[2,3-b]pyridine-5-carboxylic acid methoxy-methyl-amide; 1H-Pyrrolo[2,3-b]pyridine-5-carboxylic acid methoxy-methyl-amide

Database IDs

• CAS Number: 944936-49-6
• MDL Number: MFCD09763663
• PubChem SID: 160987137
• PubChem CID: 24229252

CALCULATED PROPERTIES

• Acid pKa: 14.570139
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6701497
• LogD (pH = 7.4): 0.6708834
• Log P: 0.6708928
• Molar Refractivity: 55.1622 cm^3
• Polarizability: 21.197323 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C10H11N3O2

DETAILS

Sigma Aldrich - ADE000942

Other Notes
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