1H-pyrrolo[3,2-b]pyridine-6-carbaldehyde

• ChemBase ID: 23849
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: c1(cnc2c(c1)[nH]cc2)C=O
• Canonical SMILES: O=Cc1cnc2c(c1)[nH]cc2
• InChI: InChI=1S/C8H6N2O/c11-5-6-3-8-7(10-4-6)1-2-9-8/h1-5,9H
• InChIKey: HRLUESWIQOAEBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrolo[3,2-b]pyridine-6-carbaldehyde
• IUPAC Traditional name: 1H-pyrrolo[3,2-b]pyridine-6-carbaldehyde
• Synonyms: 1H-pyrrolo[3,2-b]pyridine-6-carbaldehyde; 1H-Pyrrolo[3,2-b]pyridine-6-carbaldehyde

Database IDs

• CAS Number: 1020056-33-0
• MDL Number: MFCD09859114
• PubChem SID: 160987156
• PubChem CID: 26076393

CALCULATED PROPERTIES

• Acid pKa: 14.12187
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9475531
• LogD (pH = 7.4): 0.9526229
• Log P: 0.95268804
• Molar Refractivity: 41.1996 cm^3
• Polarizability: 16.555658 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): C8H6N2O

DETAILS

Sigma Aldrich - ADE000961

Other Notes
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