3-(2-bromoethyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 276195
• Molecular Formular: C10H9BrN2O
• Molecular Mass: 253.09526
• Monoisotopic Mass: 251.98982492
• SMILES: c1(=O)n(cnc2c1cccc2)CCBr
• Canonical SMILES: BrCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C10H9BrN2O/c11-5-6-13-7-12-9-4-2-1-3-8(9)10(13)14/h1-4,7H,5-6H2
• InChIKey: COWCNNNWVPGRPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromoethyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(2-bromoethyl)quinazolin-4-one
• Synonyms: 3-(2-bromoethyl)-3,4-dihydroquinazolin-4-one

Database IDs

• MDL Number: MFCD11173710
• PubChem SID: 164332105
• PubChem CID: 15877302

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7979844
• LogD (pH = 7.4): 1.7983977
• Log P: 1.798403
• Molar Refractivity: 60.1229 cm^3
• Polarizability: 21.430195 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 1.379

Product Information

• Purity: 95%