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

• ChemBase ID: 118199
• Molecular Formular: C13H18FN3S
• Molecular Mass: 267.3655232
• Monoisotopic Mass: 267.12054681
• SMILES: n1c(sc2c1c(F)ccc2)NCCN(CC)CC
• Canonical SMILES: CCN(CCNc1sc2c(n1)c(F)ccc2)CC
• InChI: InChI=1S/C13H18FN3S/c1-3-17(4-2)9-8-15-13-16-12-10(14)6-5-7-11(12)18-13/h5-7H,3-4,8-9H2,1-2H3,(H,15,16)
• InChIKey: QKZCKCMQLZTICU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986989
• PubChem SID: 162091181
• PubChem CID: 33680010

CALCULATED PROPERTIES

• Acid pKa: 15.405547
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13314515
• LogD (pH = 7.4): 1.3715512
• Log P: 3.1454623
• Molar Refractivity: 74.5285 cm^3
• Polarizability: 28.976543 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.678

Product Information

• Purity: 95+%