6-bromo-8-fluoroquinazolin-4-yl 4-methylbenzene-1-sulfonate

• ChemBase ID: 237285
• Molecular Formular: C15H10BrFN2O3S
• Molecular Mass: 397.2189032
• Monoisotopic Mass: 395.95795341
• SMILES: S(=O)(=O)(Oc1c2c(c(cc(c2)Br)F)ncn1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Oc1ncnc2c1cc(Br)cc2F
• InChI: InChI=1S/C15H10BrFN2O3S/c1-9-2-4-11(5-3-9)23(20,21)22-15-12-6-10(16)7-13(17)14(12)18-8-19-15/h2-8H,1H3
• InChIKey: KVSQQLGLEKVQKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-8-fluoroquinazolin-4-yl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 6-bromo-8-fluoroquinazolin-4-yl 4-methylbenzenesulfonate
• Synonyms: 6-bromo-8-fluoroquinazolin-4-yl 4-methylbenzene-1-sulfonate

Database IDs

• MDL Number: MFCD22369925
• PubChem SID: 164293195
• PubChem CID: 71755903

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.661222
• LogD (pH = 7.4): 4.661222
• Log P: 4.661222
• Molar Refractivity: 86.8768 cm^3
• Polarizability: 34.76819 Å^3
• Polar Surface Area: 69.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 4.222

Product Information

• Purity: 95%