6-fluoro-N-[2-(1H-pyrazol-1-yl)ethyl]-1,3-benzothiazol-2-amine

• ChemBase ID: 116397
• Molecular Formular: C12H11FN4S
• Molecular Mass: 262.3059432
• Monoisotopic Mass: 262.06884559
• SMILES: c1(nc2c(s1)cc(cc2)F)NCCn1nccc1
• Canonical SMILES: Fc1ccc2c(c1)sc(n2)NCCn1cccn1
• InChI: InChI=1S/C12H11FN4S/c13-9-2-3-10-11(8-9)18-12(16-10)14-5-7-17-6-1-4-15-17/h1-4,6,8H,5,7H2,(H,14,16)
• InChIKey: BLLWDNGXXJJNNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-N-[2-(1H-pyrazol-1-yl)ethyl]-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-fluoro-N-[2-(pyrazol-1-yl)ethyl]-1,3-benzothiazol-2-amine
• Synonyms: 6-fluoro-N-[2-(1H-pyrazol-1-yl)ethyl]-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD16631728
• PubChem SID: 162101522
• PubChem CID: 45496460

CALCULATED PROPERTIES

• Acid pKa: 14.91928
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6391914
• LogD (pH = 7.4): 2.6427374
• Log P: 2.6427827
• Molar Refractivity: 80.0046 cm^3
• Polarizability: 26.424953 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.751

Product Information

• Purity: 95+%