5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde

• ChemBase ID: 50626
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: c1(cnc2c(c1)c(c[nH]2)C=O)C
• Canonical SMILES: Cc1cc2c(C=O)c[nH]c2nc1
• InChI: InChI=1S/C9H8N2O/c1-6-2-8-7(5-12)4-11-9(8)10-3-6/h2-5H,1H3,(H,10,11)
• InChIKey: AWKPQZFWCIMWEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
• IUPAC Traditional name: 5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
• Synonyms: 5-Methyl-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde; 5-Methyl-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde

Database IDs

• CAS Number: 1190321-17-5
• MDL Number: MFCD12962781
• PubChem SID: 162055389
• PubChem CID: 18946934

CALCULATED PROPERTIES

• Acid pKa: 13.296824
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4273348
• LogD (pH = 7.4): 1.4474567
• Log P: 1.4477211
• Molar Refractivity: 46.5654 cm^3
• Polarizability: 17.637032 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C9H8N2O

DETAILS

Sigma Aldrich - ADE001022

Other Notes
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