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

• ChemBase ID: 113823
• Molecular Formular: C7H5FN2S
• Molecular Mass: 168.1914032
• Monoisotopic Mass: 168.01574739
• SMILES: n1c(sc2c1c(F)ccc2)N
• Canonical SMILES: Nc1sc2c(n1)c(F)ccc2
• InChI: InChI=1S/C7H5FN2S/c8-4-2-1-3-5-6(4)10-7(9)11-5/h1-3H,(H2,9,10)
• InChIKey: CBVRCEFUXXJLSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4-fluoro-1,3-benzothiazol-2-amine
• Synonyms: 4-Fluorobenzo[d]thiazol-2-amine; 4-fluoro-1,3-benzothiazol-2-amine; 4-Fluoro-benzothiazol-2-ylamine

Database IDs

• CAS Number: 20358-06-9
• MDL Number: MFCD04448824
• PubChem SID: 162100137
• PubChem CID: 2049887

CALCULATED PROPERTIES

• Acid pKa: 16.754074
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1096103
• LogD (pH = 7.4): 2.111474
• Log P: 2.1114976
• Molar Refractivity: 41.5188 cm^3
• Polarizability: 16.42444 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.8

Product Information

• Purity: 95+%