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

• ChemBase ID: 45235
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: c12c(nccc1[nH]cc2)OC
• Canonical SMILES: COc1nccc2c1cc[nH]2
• InChI: InChI=1S/C8H8N2O/c1-11-8-6-2-4-9-7(6)3-5-10-8/h2-5,9H,1H3
• InChIKey: LNIKWYIVQUDQTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 944900-76-9
• MDL Number: MFCD08690141
• PubChem SID: 162049998
• PubChem CID: 24729224

CALCULATED PROPERTIES

• Acid pKa: 13.120276
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.49093834
• LogD (pH = 7.4): 1.2572613
• Log P: 1.2911216
• Molar Refractivity: 41.7643 cm^3
• Polarizability: 17.18247 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 91 °C; 90-91°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%