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

• ChemBase ID: 293319
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: Cc1c[nH]c2ccc(OC)nc12
• Canonical SMILES: COc1ccc2c(n1)c(C)c[nH]2
• InChI: InChI=1S/C9H10N2O/c1-6-5-10-7-3-4-8(12-2)11-9(6)7/h3-5,10H,1-2H3
• InChIKey: VMULISRTALNYDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-3-methyl-1H-pyrrolo[3,2-b]pyridine
• IUPAC Traditional name: 5-methoxy-3-methyl-1H-pyrrolo[3,2-b]pyridine
• Synonyms: 5-Methoxy-3-methyl-1H-pyrrolo[3,2-b]pyridine

Database IDs

• CAS Number: 138469-76-8
• MDL Number: MFCD11848726
• PubChem SID: 180678850
• PubChem CID: 15179586

CALCULATED PROPERTIES

• Acid pKa: 15.869905
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1900482
• LogD (pH = 7.4): 2.190389
• Log P: 2.1903934
• Molar Refractivity: 46.4335 cm^3
• Polarizability: 18.949648 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%