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

• ChemBase ID: 289189
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: COc1cnc2c([nH]cc2)c1
• Canonical SMILES: COc1cnc2c(c1)[nH]cc2
• InChI: InChI=1S/C8H8N2O/c1-11-6-4-8-7(10-5-6)2-3-9-8/h2-5,9H,1H3
• InChIKey: GQPYXXLBWMVXMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-1H-pyrrolo[3,2-b]pyridine
• IUPAC Traditional name: 6-methoxy-1H-pyrrolo[3,2-b]pyridine
• Synonyms: 6-Methoxy-1H-pyrrolo[3,2-b]pyridine

Database IDs

• CAS Number: 1190317-86-2
• PubChem SID: 180674720
• PubChem CID: 46856446

CALCULATED PROPERTIES

• Acid pKa: 13.960276
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0564646
• LogD (pH = 7.4): 1.0821755
• Log P: 1.0825144
• Molar Refractivity: 41.0788 cm^3
• Polarizability: 17.181078 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%