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

• ChemBase ID: 297729
• Molecular Formular: C7H5FN2S
• Molecular Mass: 168.1914032
• Monoisotopic Mass: 168.01574739
• SMILES: c1cc2c(cc1F)nc(s2)N
• Canonical SMILES: Fc1ccc2c(c1)nc(s2)N
• InChI: InChI=1S/C7H5FN2S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,(H2,9,10)
• InChIKey: YHBIGBYIUMCLJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 5-fluoro-1,3-benzothiazol-2-amine
• Synonyms: 5-Fluoro-2-benzothiazolamine; 2-Amino-5-fluorobenzothiazole; 2-氨基-5-氟苯并噻唑

Database IDs

• CAS Number: 20358-07-0
• MDL Number: MFCD05664560
• PubChem SID: 180683260
• PubChem CID: 821203

CALCULATED PROPERTIES

• Acid pKa: 16.430979
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0723665
• LogD (pH = 7.4): 2.1109807
• Log P: 2.1114976
• Molar Refractivity: 41.5188 cm^3
• Polarizability: 16.420008 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%