4-(2-chloro-4-fluorophenyl)-1,3-thiazol-2-amine hydrobromide

• ChemBase ID: 250493
• Molecular Formular: C9H7BrClFN2S
• Molecular Mass: 309.5856832
• Monoisotopic Mass: 307.91858713
• SMILES: n1c(c2c(cc(cc2)F)Cl)csc1N.Br
• Canonical SMILES: Fc1ccc(c(c1)Cl)c1csc(n1)N.Br
• InChI: InChI=1S/C9H6ClFN2S.BrH/c10-7-3-5(11)1-2-6(7)8-4-14-9(12)13-8;/h1-4H,(H2,12,13);1H
• InChIKey: RZOYKSBVRDXIFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloro-4-fluorophenyl)-1,3-thiazol-2-amine hydrobromide
• IUPAC Traditional name: 4-(2-chloro-4-fluorophenyl)-1,3-thiazol-2-amine hydrobromide
• Synonyms: 4-(2-chloro-4-fluorophenyl)-1,3-thiazol-2-amine hydrobromide

Database IDs

• MDL Number: MFCD07348739
• PubChem SID: 164306403
• PubChem CID: 16256629

CALCULATED PROPERTIES

• Acid pKa: 16.664967
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2535748
• LogD (pH = 7.4): 3.2670107
• Log P: 3.267185
• Molar Refractivity: 55.2255 cm^3
• Polarizability: 21.760637 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 2.945

Product Information

• Purity: 95%
• Salt Data: HBr