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

• ChemBase ID: 64728
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: n1c(cc2c([nH]cc2)c1)OC
• Canonical SMILES: COc1cc2cc[nH]c2cn1
• InChI: InChI=1S/C8H8N2O/c1-11-8-4-6-2-3-9-7(6)5-10-8/h2-5,9H,1H3
• InChIKey: CCNJNELOBGXDFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1H-pyrrolo[2,3-c]pyridine
• IUPAC Traditional name: 5-methoxy-1H-pyrrolo[2,3-c]pyridine
• Synonyms: 5-Methoxy-1H-pyrrolo[2,3-c]pyridine; 5-Methoxy-1H-pyrrolo[2,3-c]pyridine; 5-Methoxy-6-azaindole; 5-METHOXY-6-AZAINDOLE; 5-甲氧基-1H-吡咯并[2,3-c]吡啶; 5-甲氧基-6-氮杂吲哚

Database IDs

• CAS Number: 17288-53-8
• MDL Number: MFCD09038907
• PubChem SID: 162030467
• PubChem CID: 641092

CALCULATED PROPERTIES

• Acid pKa: 14.871259
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2890698
• LogD (pH = 7.4): 1.2910957
• Log P: 1.2911216
• Molar Refractivity: 41.7643 cm^3
• Polarizability: 17.179674 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-127 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%; 98%
• Empirical Formula (Hill Notation): C8H8N2O

DETAILS

Sigma Aldrich - 696463

Packaging
1 g in glass bottle
Application
Reactant for preparation of indole sulfonamides as HIV entry inhibitors1Reactant for synthesis of melatoninergic ligands including azaindole moiety2