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

• ChemBase ID: 116281
• Molecular Formular: C13H9F2N3S
• Molecular Mass: 277.2924664
• Monoisotopic Mass: 277.04852474
• SMILES: n1c2c(sc1NCc1ncccc1)cc(cc2F)F
• Canonical SMILES: Fc1cc(F)c2c(c1)sc(n2)NCc1ccccn1
• InChI: InChI=1S/C13H9F2N3S/c14-8-5-10(15)12-11(6-8)19-13(18-12)17-7-9-3-1-2-4-16-9/h1-6H,7H2,(H,17,18)
• InChIKey: VPUBVACACVXXFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986753
• PubChem SID: 162102222
• PubChem CID: 33678330

CALCULATED PROPERTIES

• Acid pKa: 14.14902
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1425893
• LogD (pH = 7.4): 3.1441562
• Log P: 3.1441762
• Molar Refractivity: 69.1621 cm^3
• Polarizability: 26.646883 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.86

Product Information

• Purity: 95+%