5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-amine hydrobromide

• ChemBase ID: 260359
• Molecular Formular: C11H12BrFN2S
• Molecular Mass: 303.1937832
• Monoisotopic Mass: 301.98885961
• SMILES: n1c(sc(c1C)Cc1c(F)cccc1)N.Br
• Canonical SMILES: Nc1nc(c(s1)Cc1ccccc1F)C.Br
• InChI: InChI=1S/C11H11FN2S.BrH/c1-7-10(15-11(13)14-7)6-8-4-2-3-5-9(8)12;/h2-5H,6H2,1H3,(H2,13,14);1H
• InChIKey: ZXZIUULSPOULOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-amine hydrobromide
• IUPAC Traditional name: 5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-amine hydrobromide
• Synonyms: 5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-amine hydrobromide

Database IDs

• MDL Number: MFCD12197183
• PubChem SID: 164316269
• PubChem CID: 45791555

CALCULATED PROPERTIES

• Acid pKa: 17.47645
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8381553
• LogD (pH = 7.4): 2.9834359
• Log P: 2.9856682
• Molar Refractivity: 59.9233 cm^3
• Polarizability: 22.034407 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 2.888

Product Information

• Purity: 95%