7-(morpholin-4-yl)-6-nitro-3,4-dihydroquinazolin-4-one

• ChemBase ID: 251983
• Molecular Formular: C12H12N4O4
• Molecular Mass: 276.24808
• Monoisotopic Mass: 276.08585488
• SMILES: c1([N+](=O)[O-])c(cc2c(c1)c(=O)[nH]cn2)N1CCOCC1
• Canonical SMILES: [O-][N+](=O)c1cc2c(cc1N1CCOCC1)nc[nH]c2=O
• InChI: InChI=1S/C12H12N4O4/c17-12-8-5-11(16(18)19)10(6-9(8)13-7-14-12)15-1-3-20-4-2-15/h5-7H,1-4H2,(H,13,14,17)
• InChIKey: WMABAQBSKMVXJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(morpholin-4-yl)-6-nitro-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 7-(morpholin-4-yl)-6-nitro-3H-quinazolin-4-one
• Synonyms: 7-morpholin-4-yl-6-nitroquinazolin-4(3H)-one

Database IDs

• CAS Number: 66234-47-7
• MDL Number: MFCD07843133
• PubChem SID: 164307893
• PubChem CID: 320900

CALCULATED PROPERTIES

• Acid pKa: 10.275677
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5542339
• LogD (pH = 7.4): 0.5537579
• Log P: 0.5542694
• Molar Refractivity: 73.7272 cm^3
• Polarizability: 25.470472 Å^3
• Polar Surface Area: 99.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 309 - 311°C
• Hydrophobicity(logP): 0.473

Product Information

• Purity: 95%