5-(benzyloxy)-1H-pyrrolo[2,3-c]pyridine

• ChemBase ID: 291221
• Molecular Formular: C14H12N2O
• Molecular Mass: 224.25788
• Monoisotopic Mass: 224.09496301
• SMILES: c12[nH]ccc1cc(OCc1ccccc1)nc2
• Canonical SMILES: c1ccc(cc1)COc1ncc2c(c1)cc[nH]2
• InChI: InChI=1S/C14H12N2O/c1-2-4-11(5-3-1)10-17-14-8-12-6-7-15-13(12)9-16-14/h1-9,15H,10H2
• InChIKey: GKJXHZKWAPDZIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-1H-pyrrolo[2,3-c]pyridine
• IUPAC Traditional name: 5-(benzyloxy)-1H-pyrrolo[2,3-c]pyridine
• Synonyms: 5-(Benzyloxy)-1H-pyrrolo[2,3-c]pyridine

Database IDs

• CAS Number: 17288-54-9
• MDL Number: MFCD09038914
• PubChem SID: 180676752
• PubChem CID: 46856458

CALCULATED PROPERTIES

• Acid pKa: 14.843383
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0139027
• LogD (pH = 7.4): 3.0155735
• Log P: 3.0155947
• Molar Refractivity: 66.3769 cm^3
• Polarizability: 26.810804 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%