4-methoxy-1H-pyrrolo[2,3-c]pyridine

• ChemBase ID: 44939
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: c1ncc2c(c1OC)cc[nH]2
• Canonical SMILES: COc1cncc2c1cc[nH]2
• InChI: InChI=1S/C8H8N2O/c1-11-8-5-9-4-7-6(8)2-3-10-7/h2-5,10H,1H3
• InChIKey: UPDSOLUKSUHRDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-1H-pyrrolo[2,3-c]pyridine
• IUPAC Traditional name: 4-methoxy-1H-pyrrolo[2,3-c]pyridine
• Synonyms: 4-Methoxy-1H-pyrrolo[2,3-c]pyridine; 4-Methoxy-1H-pyrrolo[2,3-c]pyridine

Database IDs

• CAS Number: 357263-40-2
• MDL Number: MFCD12922776
• PubChem SID: 162049702
• PubChem CID: 22476237

CALCULATED PROPERTIES

• Acid pKa: 13.198526
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5000235
• LogD (pH = 7.4): 0.69332665
• Log P: 0.6966641
• Molar Refractivity: 41.4508 cm^3
• Polarizability: 17.183104 Å^3
• Polar Surface Area: 37.91 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): C8H8N2O

DETAILS

Sigma Aldrich - ADE001011

Other Notes
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