4,7-dimethoxy-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 118169
• Molecular Formular: C14H18N2O3S
• Molecular Mass: 294.36932
• Monoisotopic Mass: 294.10381345
• SMILES: c12c(sc(n1)NCC1OCCC1)c(ccc2OC)OC
• Canonical SMILES: COc1ccc(c2c1sc(n2)NCC1CCCO1)OC
• InChI: InChI=1S/C14H18N2O3S/c1-17-10-5-6-11(18-2)13-12(10)16-14(20-13)15-8-9-4-3-7-19-9/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,16)
• InChIKey: BNIVBLJKZLEGHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethoxy-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4,7-dimethoxy-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine
• Synonyms: 4,7-dimethoxy-N-(tetrahydrofuran-2-ylmethyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD11986968
• PubChem SID: 162091130
• PubChem CID: 43969134

CALCULATED PROPERTIES

• Acid pKa: 15.619572
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.371887
• LogD (pH = 7.4): 2.373723
• Log P: 2.3737464
• Molar Refractivity: 77.9769 cm^3
• Polarizability: 30.972548 Å^3
• Polar Surface Area: 52.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.447

Product Information

• Purity: 95+%