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

• ChemBase ID: 66870
• Molecular Formular: C13H10N2
• Molecular Mass: 194.2319
• Monoisotopic Mass: 194.08439833
• SMILES: [nH]1c(cc2ncccc12)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1cc2c([nH]1)cccn2
• InChI: InChI=1S/C13H10N2/c1-2-5-10(6-3-1)12-9-13-11(15-12)7-4-8-14-13/h1-9,15H
• InChIKey: MHTVGGZESFVQIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1H-pyrrolo[3,2-b]pyridine
• IUPAC Traditional name: 2-phenyl-1H-pyrrolo[3,2-b]pyridine
• Synonyms: 2-Phenyl-1H-pyrrolo[3,2-b]pyridine; 2-Phenyl-4-azaindole

Database IDs

• CAS Number: 25797-03-9
• MDL Number: MFCD09908215
• PubChem SID: 162032606
• PubChem CID: 11310078

CALCULATED PROPERTIES

• Acid pKa: 13.111535
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7515576
• LogD (pH = 7.4): 2.8066568
• Log P: 2.8074121
• Molar Refractivity: 59.6293 cm^3
• Polarizability: 25.821117 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%