6-iodo-3,4-dihydroquinazolin-4-one

• ChemBase ID: 274595
• Molecular Formular: C8H5IN2O
• Molecular Mass: 272.04257
• Monoisotopic Mass: 271.94466079
• SMILES: c12c(=O)[nH]cnc1ccc(c2)I
• Canonical SMILES: Ic1ccc2c(c1)c(=O)[nH]cn2
• InChI: InChI=1S/C8H5IN2O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,(H,10,11,12)
• InChIKey: PUGXMZKDRVGIHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-iodo-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-iodo-3H-quinazolin-4-one
• Synonyms: 6-iodo-3,4-dihydroquinazolin-4-one

Database IDs

• MDL Number: MFCD00195324
• PubChem SID: 164330505
• PubChem CID: 763741

CALCULATED PROPERTIES

• Acid pKa: 10.186511
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.651461
• LogD (pH = 7.4): 1.6531057
• Log P: 1.6536863
• Molar Refractivity: 56.2619 cm^3
• Polarizability: 20.277426 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 272 - 274°C
• Hydrophobicity(logP): 1.486

Product Information

• Purity: 95%