6-iodoquinazoline

• ChemBase ID: 66826
• Molecular Formular: C8H5IN2
• Molecular Mass: 256.04317
• Monoisotopic Mass: 255.94974617
• SMILES: n1cncc2cc(ccc12)I
• Canonical SMILES: Ic1ccc2c(c1)cncn2
• InChI: InChI=1S/C8H5IN2/c9-7-1-2-8-6(3-7)4-10-5-11-8/h1-5H
• InChIKey: BLJDQJLSUDXUGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-iodoquinazoline
• IUPAC Traditional name: 6-iodoquinazoline
• Synonyms: 6-Iodoquinazoline

Database IDs

• CAS Number: 848841-54-3
• MDL Number: MFCD09834646
• PubChem SID: 162032562
• PubChem CID: 53435953

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3539817
• LogD (pH = 7.4): 2.3540068
• Log P: 2.354007
• Molar Refractivity: 52.163 cm^3
• Polarizability: 21.090797 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%