6-bromoquinazoline-4-carbonitrile

• ChemBase ID: 294870
• Molecular Formular: C9H4BrN3
• Molecular Mass: 234.05216
• Monoisotopic Mass: 232.95885914
• SMILES: N#Cc1c2cc(Br)ccc2ncn1
• Canonical SMILES: N#Cc1ncnc2c1cc(Br)cc2
• InChI: InChI=1S/C9H4BrN3/c10-6-1-2-8-7(3-6)9(4-11)13-5-12-8/h1-3,5H
• InChIKey: GQIADAYLCADVIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromoquinazoline-4-carbonitrile
• IUPAC Traditional name: 6-bromoquinazoline-4-carbonitrile
• Synonyms: 6-Bromoquinazoline-4-carbonitrile

Database IDs

• CAS Number: 1204334-27-9
• PubChem SID: 180680401
• PubChem CID: 72710283

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4357617
• LogD (pH = 7.4): 2.4357617
• Log P: 2.4357617
• Molar Refractivity: 51.7729 cm^3
• Polarizability: 20.633913 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%