3-(2-amino-1,3-thiazol-4-yl)-6-bromo-2H-chromen-2-one

• ChemBase ID: 229971
• Molecular Formular: C12H7BrN2O2S
• Molecular Mass: 323.16518
• Monoisotopic Mass: 321.94116047
• SMILES: c1(c2nc(sc2)N)c(=O)oc2c(c1)cc(cc2)Br
• Canonical SMILES: Brc1ccc2c(c1)cc(c(=O)o2)c1csc(n1)N
• InChI: InChI=1S/C12H7BrN2O2S/c13-7-1-2-10-6(3-7)4-8(11(16)17-10)9-5-18-12(14)15-9/h1-5H,(H2,14,15)
• InChIKey: KPMHOWJAGZRYJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-6-bromo-2H-chromen-2-one
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-6-bromochromen-2-one
• Synonyms: 3-(2-Amino-thiazol-4-yl)-6-bromo-chromen-2-one

Database IDs

• MDL Number: MFCD00634760
• PubChem SID: 164285881
• PubChem CID: 2253288

CALCULATED PROPERTIES

• Acid pKa: 16.532839
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1200778
• LogD (pH = 7.4): 3.120166
• Log P: 3.1201673
• Molar Refractivity: 72.6336 cm^3
• Polarizability: 27.19844 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.699

Product Information

• Purity: 95%