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

• ChemBase ID: 118203
• Molecular Formular: C12H15F2N3S
• Molecular Mass: 271.3294064
• Monoisotopic Mass: 271.09547494
• SMILES: n1c2c(sc1NCCCN(C)C)cc(cc2F)F
• Canonical SMILES: CN(CCCNc1sc2c(n1)c(F)cc(c2)F)C
• InChI: InChI=1S/C12H15F2N3S/c1-17(2)5-3-4-15-12-16-11-9(14)6-8(13)7-10(11)18-12/h6-7H,3-5H2,1-2H3,(H,15,16)
• InChIKey: NTESBHJSOHVTMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986993
• PubChem SID: 162099078
• PubChem CID: 33680028

CALCULATED PROPERTIES

• Acid pKa: 16.069115
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.72057414
• LogD (pH = 7.4): 0.6456836
• Log P: 2.6345081
• Molar Refractivity: 70.1131 cm^3
• Polarizability: 26.837536 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.665

Product Information

• Purity: 95+%