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

• ChemBase ID: 22308
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: c12c(ccc(n1)OC)[nH]cc2
• Canonical SMILES: COc1ccc2c(n1)cc[nH]2
• InChI: InChI=1S/C8H8N2O/c1-11-8-3-2-6-7(10-8)4-5-9-6/h2-5,9H,1H3
• InChIKey: WTIFEVSWZUSXQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1H-pyrrolo[3,2-b]pyridine
• IUPAC Traditional name: 5-methoxy-1H-pyrrolo[3,2-b]pyridine
• Synonyms: 5-Methoxy-1H-pyrrolo[3,2-b]pyridine; 5-Methoxy-4-azaindole; 5-Methoxy-1H-pyrrolo[3,2-b]pyridine; 5-甲氧基-1H-吡咯并[3,2-b]吡啶; 5-甲氧基-4-氮杂吲哚

Database IDs

• CAS Number: 17288-40-3
• MDL Number: MFCD08688601
• PubChem SID: 160985615
• PubChem CID: 5324369

CALCULATED PROPERTIES

• Acid pKa: 14.672988
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.676475
• LogD (pH = 7.4): 1.6769657
• Log P: 1.676972
• Molar Refractivity: 41.3923 cm^3
• Polarizability: 17.182938 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-112 °C; 115-116°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C8H8N2O

DETAILS

Sigma Aldrich - 707953

Packaging
250 mg in glass bottle