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

• ChemBase ID: 118163
• Molecular Formular: C14H18N2O2S
• Molecular Mass: 278.36992
• Monoisotopic Mass: 278.10889883
• SMILES: n1c(sc2c1c(OCC)ccc2)NCC1OCCC1
• Canonical SMILES: CCOc1cccc2c1nc(s2)NCC1CCCO1
• InChI: InChI=1S/C14H18N2O2S/c1-2-17-11-6-3-7-12-13(11)16-14(19-12)15-9-10-5-4-8-18-10/h3,6-7,10H,2,4-5,8-9H2,1H3,(H,15,16)
• InChIKey: GIINJJKXRKHQNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4-ethoxy-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine
• Synonyms: 4-ethoxy-N-(tetrahydrofuran-2-ylmethyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD11986962
• PubChem SID: 162089505
• PubChem CID: 43969128

CALCULATED PROPERTIES

• Acid pKa: 15.074255
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8876565
• LogD (pH = 7.4): 2.8882184
• Log P: 2.8882256
• Molar Refractivity: 76.2623 cm^3
• Polarizability: 30.27725 Å^3
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.834

Product Information

• Purity: 95+%