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

• ChemBase ID: 118201
• Molecular Formular: C11H13F2N3S
• Molecular Mass: 257.3028264
• Monoisotopic Mass: 257.07982487
• SMILES: n1c2c(sc1NCCN(C)C)cc(cc2F)F
• Canonical SMILES: CN(CCNc1sc2c(n1)c(F)cc(c2)F)C
• InChI: InChI=1S/C11H13F2N3S/c1-16(2)4-3-14-11-15-10-8(13)5-7(12)6-9(10)17-11/h5-6H,3-4H2,1-2H3,(H,14,15)
• InChIKey: QHYOLWSCNKIDBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986991
• PubChem SID: 162091134
• PubChem CID: 33680019

CALCULATED PROPERTIES

• Acid pKa: 15.477347
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.40351316
• LogD (pH = 7.4): 1.3199501
• Log P: 2.5745482
• Molar Refractivity: 65.2477 cm^3
• Polarizability: 25.008274 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.223

Product Information

• Purity: 95+%