{2-[(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl}dimethylamine

• ChemBase ID: 118198
• Molecular Formular: C11H14FN3S
• Molecular Mass: 239.3123632
• Monoisotopic Mass: 239.08924668
• SMILES: n1c(sc2c1c(F)ccc2)NCCN(C)C
• Canonical SMILES: CN(CCNc1sc2c(n1)c(F)ccc2)C
• InChI: InChI=1S/C11H14FN3S/c1-15(2)7-6-13-11-14-10-8(12)4-3-5-9(10)16-11/h3-5H,6-7H2,1-2H3,(H,13,14)
• InChIKey: NJHWLHVKPRMIJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl}dimethylamine
• IUPAC Traditional name: {2-[(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl}dimethylamine
• Synonyms: N'-(4-fluoro-1,3-benzothiazol-2-yl)-N,N-dimethylethane-1,2-diamine

Database IDs

• MDL Number: MFCD11986988
• PubChem SID: 162089510
• PubChem CID: 33680005

CALCULATED PROPERTIES

• Acid pKa: 15.406594
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5437162
• LogD (pH = 7.4): 1.1805804
• Log P: 2.4318464
• Molar Refractivity: 65.0313 cm^3
• Polarizability: 25.297384 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.996

Product Information

• Purity: 95+%