6-bromoquinazolin-4-amine

• ChemBase ID: 57430
• Molecular Formular: C8H6BrN3
• Molecular Mass: 224.05734
• Monoisotopic Mass: 222.97450921
• SMILES: c1(ccc2c(c1)c(ncn2)N)Br
• Canonical SMILES: Brc1ccc2c(c1)c(N)ncn2
• InChI: InChI=1S/C8H6BrN3/c9-5-1-2-7-6(3-5)8(10)12-4-11-7/h1-4H,(H2,10,11,12)
• InChIKey: FHCKWLXHKAPOBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromoquinazolin-4-amine
• IUPAC Traditional name: 6-bromoquinazolin-4-amine
• Synonyms: 6-Bromoquinazolin-4-amine

Database IDs

• CAS Number: 21419-48-7
• MDL Number: MFCD02228849
• PubChem SID: 162062193
• PubChem CID: 728935

CALCULATED PROPERTIES

• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.94341
• LogD (pH = 7.4): 1.9591423
• Log P: 1.9593468
• Molar Refractivity: 51.4372 cm^3
• Polarizability: 19.919682 Å^3
• Polar Surface Area: 51.8 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%