diethyl({2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl})amine

• ChemBase ID: 117641
• Molecular Formular: C13H18FN3S
• Molecular Mass: 267.3655232
• Monoisotopic Mass: 267.12054681
• SMILES: c1(nc2c(s1)cc(cc2)F)NCCN(CC)CC
• Canonical SMILES: CCN(CCNc1nc2c(s1)cc(cc2)F)CC
• InChI: InChI=1S/C13H18FN3S/c1-3-17(4-2)8-7-15-13-16-11-6-5-10(14)9-12(11)18-13/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,16)
• InChIKey: VHNNKPONPSBTAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl({2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl})amine
• IUPAC Traditional name: diethyl({2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl})amine
• Synonyms: N,N-diethyl-N'-(6-fluoro-1,3-benzothiazol-2-yl)ethane-1,2-diamine

Database IDs

• MDL Number: MFCD16631827
• PubChem SID: 162102507
• PubChem CID: 45496635

CALCULATED PROPERTIES

• Acid pKa: 15.140481
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13006914
• LogD (pH = 7.4): 1.3825817
• Log P: 3.1454623
• Molar Refractivity: 74.5285 cm^3
• Polarizability: 28.970829 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.717

Product Information

• Purity: 95+%