7-chloro-6-nitro-3,4-dihydroquinazolin-4-one

• ChemBase ID: 253035
• Molecular Formular: C8H4ClN3O3
• Molecular Mass: 225.58866
• Monoisotopic Mass: 224.99411868
• SMILES: c1([N+](=O)[O-])cc2c(nc[nH]c2=O)cc1Cl
• Canonical SMILES: [O-][N+](=O)c1cc2c(=O)[nH]cnc2cc1Cl
• InChI: InChI=1S/C8H4ClN3O3/c9-5-2-6-4(1-7(5)12(14)15)8(13)11-3-10-6/h1-3H,(H,10,11,13)
• InChIKey: URDYTQYZXZKBQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 53449-14-2
• MDL Number: MFCD09388771; MFCD07772904
• PubChem SID: 164308945
• PubChem CID: 12441237

CALCULATED PROPERTIES

• Acid pKa: 10.0798855
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2687569
• LogD (pH = 7.4): 1.2679676
• Log P: 1.2687707
• Molar Refractivity: 54.0247 cm^3
• Polarizability: 18.985476 Å^3
• Polar Surface Area: 84.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.706

Product Information

• Purity: 95%; 95+%