8-bromo-2-chloroquinazolin-4-amine

• ChemBase ID: 67945
• Molecular Formular: C8H5BrClN3
• Molecular Mass: 258.5024
• Monoisotopic Mass: 256.93553686
• SMILES: n1c(nc(c2cccc(c12)Br)N)Cl
• Canonical SMILES: Clc1nc(N)c2c(n1)c(Br)ccc2
• InChI: InChI=1S/C8H5BrClN3/c9-5-3-1-2-4-6(5)12-8(10)13-7(4)11/h1-3H,(H2,11,12,13)
• InChIKey: FRWKIQGVGJPSFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-2-chloroquinazolin-4-amine
• IUPAC Traditional name: 8-bromo-2-chloroquinazolin-4-amine
• Synonyms: 4-Amino-8-bromo-2-chloroquinazoline

Database IDs

• CAS Number: 956100-62-2
• MDL Number: MFCD11858275
• PubChem SID: 162033678
• PubChem CID: 13785877

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8678834
• LogD (pH = 7.4): 2.8678968
• Log P: 2.867897
• Molar Refractivity: 56.9358 cm^3
• Polarizability: 22.000755 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%