6-bromoquinazoline-4-thiol

• ChemBase ID: 255034
• Molecular Formular: C8H5BrN2S
• Molecular Mass: 241.1077
• Monoisotopic Mass: 239.93568117
• SMILES: c12c(ncnc1ccc(c2)Br)S
• Canonical SMILES: Brc1ccc2c(c1)c(S)ncn2
• InChI: InChI=1S/C8H5BrN2S/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,(H,10,11,12)
• InChIKey: POBLUMIPMANYST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromoquinazoline-4-thiol
• IUPAC Traditional name: 6-bromoquinazoline-4-thiol
• Synonyms: 6-bromoquinazoline-4-thiol

Database IDs

• MDL Number: MFCD09042588
• PubChem SID: 164310944
• PubChem CID: 16770314

CALCULATED PROPERTIES

• Acid pKa: 7.097013
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8710423
• LogD (pH = 7.4): 2.4345794
• Log P: 2.88148
• Molar Refractivity: 54.7466 cm^3
• Polarizability: 21.825327 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.891

Product Information

• Purity: 95%