6-bromoquinazolin-2-amine

• ChemBase ID: 66774
• Molecular Formular: C8H6BrN3
• Molecular Mass: 224.05734
• Monoisotopic Mass: 222.97450921
• SMILES: n1c(ncc2cc(ccc12)Br)N
• Canonical SMILES: Brc1ccc2c(c1)cnc(n2)N
• InChI: InChI=1S/C8H6BrN3/c9-6-1-2-7-5(3-6)4-11-8(10)12-7/h1-4H,(H2,10,11,12)
• InChIKey: IJXKEDDKGGBSBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromoquinazolin-2-amine
• IUPAC Traditional name: 6-bromoquinazolin-2-amine
• Synonyms: 6-Bromo-2-quinazolinamine; 6-bromoquinazolin-2-amine

Database IDs

• CAS Number: 190273-89-3
• MDL Number: MFCD04114089
• PubChem SID: 162032510
• PubChem CID: 2762768

CALCULATED PROPERTIES

• Acid pKa: 16.706663
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.041626
• LogD (pH = 7.4): 2.0436494
• Log P: 2.0436752
• Molar Refractivity: 51.0697 cm^3
• Polarizability: 19.9212 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+%; 98%