5-bromoquinazoline

• ChemBase ID: 63408
• Molecular Formular: C8H5BrN2
• Molecular Mass: 209.0427
• Monoisotopic Mass: 207.96361017
• SMILES: c12cccc(c1cncn2)Br
• Canonical SMILES: Brc1cccc2c1cncn2
• InChI: InChI=1S/C8H5BrN2/c9-7-2-1-3-8-6(7)4-10-5-11-8/h1-5H
• InChIKey: IAQNFOPKXLQOLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromoquinazoline
• IUPAC Traditional name: 5-bromoquinazoline
• Synonyms: 5-Bromoquinazoline

Database IDs

• CAS Number: 958452-00-1
• MDL Number: MFCD11036107
• PubChem SID: 162029147
• PubChem CID: 45158755

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1937788
• LogD (pH = 7.4): 2.1938148
• Log P: 2.1938152
• Molar Refractivity: 46.4233 cm^3
• Polarizability: 18.766443 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%