6-bromo-2-chloroquinazolin-4-amine

• ChemBase ID: 812455
• Molecular Formular: C8H5BrClN3
• Molecular Mass: 258.5024
• Monoisotopic Mass: 256.93553686
• SMILES: c1(ccc2nc(nc(c2c1)N)Cl)Br
• Canonical SMILES: Brc1ccc2c(c1)c(N)nc(n2)Cl
• InChI: InChI=1S/C8H5BrClN3/c9-4-1-2-6-5(3-4)7(11)13-8(10)12-6/h1-3H,(H2,11,12,13)
• InChIKey: AUTBGOKOHKYWGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-chloroquinazolin-4-amine
• IUPAC Traditional name: 6-bromo-2-chloroquinazolin-4-amine
• Synonyms: 6-BROMO-2-CHLOROQUINAZOLIN-4-AMINE

Database IDs

• CAS Number: 111218-89-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8678617
• LogD (pH = 7.4): 2.8678966
• Log P: 2.867897
• Molar Refractivity: 56.9358 cm^3
• Polarizability: 21.992037 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%