6-bromoquinazoline

• ChemBase ID: 63085
• Molecular Formular: C8H5BrN2
• Molecular Mass: 209.0427
• Monoisotopic Mass: 207.96361017
• SMILES: n1c2c(cnc1)cc(cc2)Br
• Canonical SMILES: Brc1ccc2c(c1)cncn2
• InChI: InChI=1S/C8H5BrN2/c9-7-1-2-8-6(3-7)4-10-5-11-8/h1-5H
• InChIKey: FLQBSQZDZFVMTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromoquinazoline
• IUPAC Traditional name: 6-bromoquinazoline
• Synonyms: 6-Bromoquinazoline; 6-Bromo-quinazoline

Database IDs

• CAS Number: 89892-21-7
• MDL Number: MFCD08236695
• PubChem SID: 162028824
• PubChem CID: 17750034

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1937902
• LogD (pH = 7.4): 2.1938148
• Log P: 2.1938152
• Molar Refractivity: 46.4233 cm^3
• Polarizability: 18.762419 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+%; 96%; 98%