{2-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]ethyl}diethylamine

• ChemBase ID: 118202
• Molecular Formular: C13H17F2N3S
• Molecular Mass: 285.3559864
• Monoisotopic Mass: 285.111125
• SMILES: n1c2c(sc1NCCN(CC)CC)cc(cc2F)F
• Canonical SMILES: CCN(CCNc1sc2c(n1)c(F)cc(c2)F)CC
• InChI: InChI=1S/C13H17F2N3S/c1-3-18(4-2)6-5-16-13-17-12-10(15)7-9(14)8-11(12)19-13/h7-8H,3-6H2,1-2H3,(H,16,17)
• InChIKey: PYOXVCFRUDVFEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]ethyl}diethylamine
• IUPAC Traditional name: {2-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]ethyl}diethylamine
• Synonyms: N'-(4,6-difluoro-1,3-benzothiazol-2-yl)-N,N-diethylethane-1,2-diamine

Database IDs

• MDL Number: MFCD11986992
• PubChem SID: 162090032
• PubChem CID: 33680024

CALCULATED PROPERTIES

• Acid pKa: 15.476288
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.00815565
• LogD (pH = 7.4): 1.510907
• Log P: 3.2881641
• Molar Refractivity: 74.7449 cm^3
• Polarizability: 28.668745 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.905

Product Information

• Purity: 95+%