1-(benzyloxy)-4-iodo-1H-pyrazole

• ChemBase ID: 796036
• Molecular Formular: C10H9IN2O
• Molecular Mass: 300.09573
• Monoisotopic Mass: 299.97596092
• SMILES: n1(ncc(c1)I)OCc1ccccc1
• Canonical SMILES: Ic1cnn(c1)OCc1ccccc1
• InChI: InChI=1S/C10H9IN2O/c11-10-6-12-13(7-10)14-8-9-4-2-1-3-5-9/h1-7H,8H2
• InChIKey: VLRXSAMTKJXSPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-4-iodo-1H-pyrazole
• IUPAC Traditional name: 1-(benzyloxy)-4-iodopyrazole
• Synonyms: 1H-PYRAZOLE, 4-IODO-1-(PHENYLMETHOXY)-

Database IDs

• CAS Number: 229171-07-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6365025
• LogD (pH = 7.4): 2.636503
• Log P: 2.636503
• Molar Refractivity: 74.2867 cm^3
• Polarizability: 24.416586 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%