7-[(2-methoxyethyl)amino]-6-nitro-3,4-dihydroquinazolin-4-one

• ChemBase ID: 238474
• Molecular Formular: C11H12N4O4
• Molecular Mass: 264.23738
• Monoisotopic Mass: 264.08585488
• SMILES: c1([N+](=O)[O-])cc2c(nc[nH]c2=O)cc1NCCOC
• Canonical SMILES: [O-][N+](=O)c1cc2c(cc1NCCOC)nc[nH]c2=O
• InChI: InChI=1S/C11H12N4O4/c1-19-3-2-12-9-5-8-7(4-10(9)15(17)18)11(16)14-6-13-8/h4-6,12H,2-3H2,1H3,(H,13,14,16)
• InChIKey: PMJWXLFGZLTMEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2-methoxyethyl)amino]-6-nitro-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 7-[(2-methoxyethyl)amino]-6-nitro-3H-quinazolin-4-one
• Synonyms: 7-[(2-methoxyethyl)amino]-6-nitro-3,4-dihydroquinazolin-4-one

Database IDs

• MDL Number: MFCD12739537
• PubChem SID: 164294384
• PubChem CID: 43388004

CALCULATED PROPERTIES

• Acid pKa: 10.2775955
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7404911
• LogD (pH = 7.4): 0.7400192
• Log P: 0.7405286
• Molar Refractivity: 71.4614 cm^3
• Polarizability: 24.355747 Å^3
• Polar Surface Area: 108.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 0.739

Product Information

• Purity: 95%