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

• ChemBase ID: 270440
• Molecular Formular: C8H7FN2OS
• Molecular Mass: 198.2173832
• Monoisotopic Mass: 198.02631207
• SMILES: n1c2c(sc1N)cc(cc2OC)F
• Canonical SMILES: COc1cc(F)cc2c1nc(s2)N
• InChI: InChI=1S/C8H7FN2OS/c1-12-5-2-4(9)3-6-7(5)11-8(10)13-6/h2-3H,1H3,(H2,10,11)
• InChIKey: PMQKEBRMDRHQRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-4-methoxy-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-fluoro-4-methoxy-1,3-benzothiazol-2-amine
• Synonyms: 6-fluoro-4-methoxy-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD14683483
• PubChem SID: 164326350
• PubChem CID: 50989215

CALCULATED PROPERTIES

• Acid pKa: 17.225853
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9447515
• LogD (pH = 7.4): 1.9537109
• Log P: 1.9538264
• Molar Refractivity: 47.982 cm^3
• Polarizability: 18.966463 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.248

Product Information

• Purity: 95%