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

• ChemBase ID: 28419
• Molecular Formular: C10H10BrN3O
• Molecular Mass: 268.1099
• Monoisotopic Mass: 267.00072396
• SMILES: n1(c(=O)c2c(nc1CCBr)cccc2)N
• Canonical SMILES: BrCCc1nc2ccccc2c(=O)n1N
• InChI: InChI=1S/C10H10BrN3O/c11-6-5-9-13-8-4-2-1-3-7(8)10(15)14(9)12/h1-4H,5-6,12H2
• InChIKey: JGBCHKNJYWZWQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09037212
• PubChem SID: 160991726
• PubChem CID: 17607371

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4360201
• LogD (pH = 7.4): 1.4368066
• Log P: 1.4368166
• Molar Refractivity: 64.3101 cm^3
• Polarizability: 22.862223 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false