5,6-diethoxy-1,3-benzothiazol-2-amine

• ChemBase ID: 246081
• Molecular Formular: C11H14N2O2S
• Molecular Mass: 238.30606
• Monoisotopic Mass: 238.0775987
• SMILES: n1c(sc2c1cc(c(c2)OCC)OCC)N
• Canonical SMILES: CCOc1cc2sc(nc2cc1OCC)N
• InChI: InChI=1S/C11H14N2O2S/c1-3-14-8-5-7-10(16-11(12)13-7)6-9(8)15-4-2/h5-6H,3-4H2,1-2H3,(H2,12,13)
• InChIKey: LMUXEVKUJYREDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-diethoxy-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 5,6-diethoxy-1,3-benzothiazol-2-amine
• Synonyms: 5,6-diethoxy-1,3-benzothiazol-2-amine

Database IDs

• CAS Number: 50850-95-8
• MDL Number: MFCD06660786
• PubChem SID: 164301991
• PubChem CID: 4961899

CALCULATED PROPERTIES

• Acid pKa: 16.626863
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1872993
• LogD (pH = 7.4): 2.3642192
• Log P: 2.3670692
• Molar Refractivity: 63.726 cm^3
• Polarizability: 25.458584 Å^3
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.09

Product Information

• Purity: 95%