6-benzyl-5H,6H,7H-pyrrolo[3,4-b]pyridine

• ChemBase ID: 286947
• Molecular Formular: C14H14N2
• Molecular Mass: 210.27436
• Monoisotopic Mass: 210.11569846
• SMILES: c12ncccc1CN(Cc1ccccc1)C2
• Canonical SMILES: c1ccc(cc1)CN1Cc2c(C1)cccn2
• InChI: InChI=1S/C14H14N2/c1-2-5-12(6-3-1)9-16-10-13-7-4-8-15-14(13)11-16/h1-8H,9-11H2
• InChIKey: DNVMWHGYSCHZGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-benzyl-5H,6H,7H-pyrrolo[3,4-b]pyridine
• IUPAC Traditional name: 6-benzyl-5H,7H-pyrrolo[3,4-b]pyridine
• Synonyms: 6-Benzyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine

Database IDs

• CAS Number: 109966-30-5
• PubChem SID: 180672478
• PubChem CID: 1519443

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2984867
• LogD (pH = 7.4): 2.212193
• Log P: 2.2541425
• Molar Refractivity: 65.0888 cm^3
• Polarizability: 25.385786 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%