1-benzyl-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 63655
• Molecular Formular: C14H12N2
• Molecular Mass: 208.25848
• Monoisotopic Mass: 208.10004839
• SMILES: c1(Cn2ccc3c2nccc3)ccccc1
• Canonical SMILES: c1ccc(cc1)Cn1ccc2c1nccc2
• InChI: InChI=1S/C14H12N2/c1-2-5-12(6-3-1)11-16-10-8-13-7-4-9-15-14(13)16/h1-10H,11H2
• InChIKey: DBMKVSWIHRGBBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 1-benzylpyrrolo[2,3-b]pyridine
• Synonyms: 1-Benzylpyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 152955-68-5
• MDL Number: MFCD09834870
• PubChem SID: 162029394
• PubChem CID: 15455615

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1430783
• LogD (pH = 7.4): 3.1695957
• Log P: 3.1699467
• Molar Refractivity: 64.4495 cm^3
• Polarizability: 25.401117 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%