6-bromo-3-methyl-1,2,3,4-tetrahydroquinazolin-2-one

• ChemBase ID: 244330
• Molecular Formular: C9H9BrN2O
• Molecular Mass: 241.08456
• Monoisotopic Mass: 239.98982492
• SMILES: C1(=O)Nc2c(CN1C)cc(cc2)Br
• Canonical SMILES: Brc1ccc2c(c1)CN(C(=O)N2)C
• InChI: InChI=1S/C9H9BrN2O/c1-12-5-6-4-7(10)2-3-8(6)11-9(12)13/h2-4H,5H2,1H3,(H,11,13)
• InChIKey: FZPAKYJRNKYQBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-methyl-1,2,3,4-tetrahydroquinazolin-2-one
• IUPAC Traditional name: 6-bromo-3-methyl-1,4-dihydroquinazolin-2-one
• Synonyms: 6-bromo-3-methyl-3,4-dihydro-2(1H)-quinazolinone; 6-bromo-3-methyl-1,2,3,4-tetrahydroquinazolin-2-one

Database IDs

• CAS Number: 328956-24-7
• MDL Number: MFCD02625685
• PubChem SID: 164300240
• PubChem CID: 2927305

CALCULATED PROPERTIES

• Acid pKa: 12.900242
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8447427
• LogD (pH = 7.4): 1.8447413
• Log P: 1.8447427
• Molar Refractivity: 55.5685 cm^3
• Polarizability: 20.3168 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 2.198

Product Information

• Purity: 95%