4-bromoquinazoline

• ChemBase ID: 68026
• Molecular Formular: C8H5BrN2
• Molecular Mass: 209.0427
• Monoisotopic Mass: 207.96361017
• SMILES: n1cnc(c2ccccc12)Br
• Canonical SMILES: Brc1ncnc2c1cccc2
• InChI: InChI=1S/C8H5BrN2/c9-8-6-3-1-2-4-7(6)10-5-11-8/h1-5H
• InChIKey: WJYKTNSYMVJDBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromoquinazoline
• IUPAC Traditional name: 4-bromoquinazoline
• Synonyms: 4-Bromoquinazoline

Database IDs

• CAS Number: 354574-59-7
• MDL Number: MFCD10697879
• PubChem SID: 162033758
• PubChem CID: 45789724

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3993332
• LogD (pH = 7.4): 2.399337
• Log P: 2.3993373
• Molar Refractivity: 47.2655 cm^3
• Polarizability: 18.821938 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 1.973

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%