2-[(6-bromoquinazolin-4-yl)amino]ethan-1-ol

• ChemBase ID: 311829
• Molecular Formular: C10H10BrN3O
• Molecular Mass: 268.1099
• Monoisotopic Mass: 267.00072396
• SMILES: c12c(ncnc1ccc(c2)Br)NCCO
• Canonical SMILES: OCCNc1ncnc2c1cc(Br)cc2
• InChI: InChI=1S/C10H10BrN3O/c11-7-1-2-9-8(5-7)10(12-3-4-15)14-6-13-9/h1-2,5-6,15H,3-4H2,(H,12,13,14)
• InChIKey: BUYXDOBAKHYWFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-bromoquinazolin-4-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(6-bromoquinazolin-4-yl)amino]ethanol
• Synonyms: 2-[(6-bromoquinazolin-4-yl)amino]ethanol

Database IDs

• CAS Number: 99057-99-5
• MDL Number: MFCD02968328

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5593519
• LogD (pH = 7.4): 1.5708008
• Log P: 1.5709488
• Molar Refractivity: 63.2229 cm^3
• Polarizability: 24.244139 Å^3
• Polar Surface Area: 58.04 Å^2