1-iodo-3-(propan-2-yl)imidazo[1,5-a]pyridine

• ChemBase ID: 275847
• Molecular Formular: C10H11IN2
• Molecular Mass: 286.11221
• Monoisotopic Mass: 285.99669636
• SMILES: n1c(n2c(c1I)cccc2)C(C)C
• Canonical SMILES: CC(c1nc(c2n1cccc2)I)C
• InChI: InChI=1S/C10H11IN2/c1-7(2)10-12-9(11)8-5-3-4-6-13(8)10/h3-7H,1-2H3
• InChIKey: GOSUUTYATJONBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-3-(propan-2-yl)imidazo[1,5-a]pyridine
• IUPAC Traditional name: 1-iodo-3-isopropylimidazo[1,5-a]pyridine
• Synonyms: 1-iodo-3-(propan-2-yl)imidazo[1,5-a]pyridine

Database IDs

• MDL Number: MFCD19381964
• PubChem SID: 164331757
• PubChem CID: 54593889

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1450694
• LogD (pH = 7.4): 2.7120519
• Log P: 2.7395246
• Molar Refractivity: 63.0494 cm^3
• Polarizability: 24.543417 Å^3
• Polar Surface Area: 17.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 3.453

Product Information

• Purity: 95%