4,6-difluoro-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 116319
• Molecular Formular: C13H9F2N3S
• Molecular Mass: 277.2924664
• Monoisotopic Mass: 277.04852474
• SMILES: n1c2c(sc1NCc1cnccc1)cc(cc2F)F
• Canonical SMILES: Fc1cc(F)c2c(c1)sc(n2)NCc1cccnc1
• InChI: InChI=1S/C13H9F2N3S/c14-9-4-10(15)12-11(5-9)19-13(18-12)17-7-8-2-1-3-16-6-8/h1-6H,7H2,(H,17,18)
• InChIKey: ZUZFGGVLRHLOMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-difluoro-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4,6-difluoro-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine
• Synonyms: 4,6-difluoro-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD09743214
• PubChem SID: 162101679
• PubChem CID: 42281706

CALCULATED PROPERTIES

• Acid pKa: 14.781851
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9899857
• LogD (pH = 7.4): 3.0616884
• Log P: 3.0627046
• Molar Refractivity: 69.6843 cm^3
• Polarizability: 26.646044 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.9

Product Information

• Purity: 95+%