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

• ChemBase ID: 53446
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: n1c2[nH]ccc2ccc1OC
• Canonical SMILES: COc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C8H8N2O/c1-11-7-3-2-6-4-5-9-8(6)10-7/h2-5H,1H3,(H,9,10)
• InChIKey: LNEHZEFKSUBWTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 6-methoxy-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 6-Methoxy-1H-pyrrolo[2,3-b]pyridine; 6-Methoxy-1H-pyrrolo[2,3-b]pyridine; 6-Methoxy-7-azaindole; 6-甲氧基-1H-吡咯并[2,3-b]吡啶; 6-甲氧基-7-氮杂吲哚

Database IDs

• CAS Number: 896722-53-5
• MDL Number: MFCD06659665
• PubChem SID: 162058209
• PubChem CID: 11615191

CALCULATED PROPERTIES

• Acid pKa: 15.275754
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6581482
• LogD (pH = 7.4): 1.6585782
• Log P: 1.6585838
• Molar Refractivity: 41.7169 cm^3
• Polarizability: 16.494394 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-89 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 95+%; 97%
• Empirical Formula (Hill Notation): C8H8N2O

DETAILS

Sigma Aldrich - 702838

Packaging
250 mg in glass bottle