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

• ChemBase ID: 229540
• Molecular Formular: C12H9BrN2O2S
• Molecular Mass: 325.18106
• Monoisotopic Mass: 323.95681054
• SMILES: c1(c2nc(sc2)N)c(=O)oc2c(c1)cccc2.Br
• Canonical SMILES: Nc1scc(n1)c1cc2ccccc2oc1=O.Br
• InChI: InChI=1S/C12H8N2O2S.BrH/c13-12-14-9(6-17-12)8-5-7-3-1-2-4-10(7)16-11(8)15;/h1-6H,(H2,13,14);1H
• InChIKey: LJYHFAUYAFLEBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 61636-28-0
• MDL Number: MFCD08447165
• PubChem SID: 164285450
• PubChem CID: 20847964

CALCULATED PROPERTIES

• Acid pKa: 16.53285
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3513253
• LogD (pH = 7.4): 2.3514135
• Log P: 2.3514147
• Molar Refractivity: 65.0108 cm^3
• Polarizability: 24.296923 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.836

Product Information

• Purity: 95%
• Salt Data: HBr