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

• ChemBase ID: 237490
• Molecular Formular: C8H7FN2S
• Molecular Mass: 182.2179832
• Monoisotopic Mass: 182.03139745
• SMILES: n1c2c(c(ccc2sc1N)F)C
• Canonical SMILES: Nc1sc2c(n1)c(C)c(cc2)F
• InChI: InChI=1S/C8H7FN2S/c1-4-5(9)2-3-6-7(4)11-8(10)12-6/h2-3H,1H3,(H2,10,11)
• InChIKey: DKFAKMRNAXFLMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16066174
• PubChem SID: 164293400
• PubChem CID: 10442336

CALCULATED PROPERTIES

• Acid pKa: 17.11925
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.542698
• LogD (pH = 7.4): 2.623772
• Log P: 2.6249192
• Molar Refractivity: 46.56 cm^3
• Polarizability: 18.175669 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 2.474

Product Information

• Purity: 95%