5-chloro-4-fluoro-1,3-benzothiazol-2-amine

• ChemBase ID: 246777
• Molecular Formular: C7H4ClFN2S
• Molecular Mass: 202.6364632
• Monoisotopic Mass: 201.97677504
• SMILES: c12nc(sc2ccc(c1F)Cl)N
• Canonical SMILES: Nc1sc2c(n1)c(F)c(cc2)Cl
• InChI: InChI=1S/C7H4ClFN2S/c8-3-1-2-4-6(5(3)9)11-7(10)12-4/h1-2H,(H2,10,11)
• InChIKey: RWUOSOHBOYWICN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-fluoro-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 5-chloro-4-fluoro-1,3-benzothiazol-2-amine
• Synonyms: 5-chloro-4-fluoro-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD09475483
• PubChem SID: 164302687
• PubChem CID: 26597110

CALCULATED PROPERTIES

• Acid pKa: 16.836824
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7136726
• LogD (pH = 7.4): 2.715519
• Log P: 2.7155423
• Molar Refractivity: 46.3236 cm^3
• Polarizability: 18.385576 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 2.691

Product Information

• Purity: 95%