2-methyl-7-nitroquinazolin-4-ol

• ChemBase ID: 815574
• Molecular Formular: C9H7N3O3
• Molecular Mass: 205.17018
• Monoisotopic Mass: 205.0487411
• SMILES: c1c(cc2nc(nc(c2c1)O)C)[N+](=O)[O-]
• Canonical SMILES: Cc1nc2cc(ccc2c(n1)O)[N+](=O)[O-]
• InChI: InChI=1S/C9H7N3O3/c1-5-10-8-4-6(12(14)15)2-3-7(8)9(13)11-5/h2-4H,1H3,(H,10,11,13)
• InChIKey: VADFPLYOLRQHBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-7-nitroquinazolin-4-ol
• IUPAC Traditional name: 2-methyl-7-nitroquinazolin-4-ol
• Synonyms: 2-methyl-7-nitroquinazolin-4-ol

Database IDs

• CAS Number: 24688-29-7

CALCULATED PROPERTIES

• Acid pKa: 12.354059
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2455232
• LogD (pH = 7.4): 2.2455187
• Log P: 2.2455232
• Molar Refractivity: 52.0398 cm^3
• Polarizability: 20.313879 Å^3
• Polar Surface Area: 89.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%