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

• ChemBase ID: 292586
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: CC(C)Oc1ccnc2c1cc[nH]2
• Canonical SMILES: CC(Oc1ccnc2c1cc[nH]2)C
• InChI: InChI=1S/C10H12N2O/c1-7(2)13-9-4-6-12-10-8(9)3-5-11-10/h3-7H,1-2H3,(H,11,12)
• InChIKey: IVZVJMGDWGICPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yloxy)-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 4-isopropoxy-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 4-Isopropoxy-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 937797-32-5
• PubChem SID: 180678117
• PubChem CID: 24801354

CALCULATED PROPERTIES

• Acid pKa: 14.200363
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5133065
• LogD (pH = 7.4): 1.8308133
• Log P: 1.8375092
• Molar Refractivity: 50.5708 cm^3
• Polarizability: 20.18322 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%