4-(benzyloxy)-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 292587
• Molecular Formular: C14H12N2O
• Molecular Mass: 224.25788
• Monoisotopic Mass: 224.09496301
• SMILES: C(Oc1ccnc2c1cc[nH]2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)COc1ccnc2c1cc[nH]2
• InChI: InChI=1S/C14H12N2O/c1-2-4-11(5-3-1)10-17-13-7-9-16-14-12(13)6-8-15-14/h1-9H,10H2,(H,15,16)
• InChIKey: YOCMXYXIFHGFSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 4-(benzyloxy)-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 4-(Benzyloxy)-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 1260761-21-4
• PubChem SID: 180678118
• PubChem CID: 68472110

CALCULATED PROPERTIES

• Acid pKa: 14.198952
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4724429
• LogD (pH = 7.4): 2.7821603
• Log P: 2.7885993
• Molar Refractivity: 66.016 cm^3
• Polarizability: 26.112864 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%