6-ethoxy-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 118167
• Molecular Formular: C14H18N2O2S
• Molecular Mass: 278.36992
• Monoisotopic Mass: 278.10889883
• SMILES: c1(nc2c(s1)cc(cc2)OCC)NCC1OCCC1
• Canonical SMILES: CCOc1ccc2c(c1)sc(n2)NCC1CCCO1
• InChI: InChI=1S/C14H18N2O2S/c1-2-17-10-5-6-12-13(8-10)19-14(16-12)15-9-11-4-3-7-18-11/h5-6,8,11H,2-4,7,9H2,1H3,(H,15,16)
• InChIKey: OSIWYFZABDRTEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-ethoxy-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine
• Synonyms: 6-ethoxy-N-(tetrahydrofuran-2-ylmethyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD11986966
• PubChem SID: 162091129
• PubChem CID: 43969132

CALCULATED PROPERTIES

• Acid pKa: 14.592345
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.883102
• LogD (pH = 7.4): 2.8881607
• Log P: 2.8882256
• Molar Refractivity: 76.2623 cm^3
• Polarizability: 30.270844 Å^3
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.873

Product Information

• Purity: 95+%