4,7-dimethoxy-1,3-benzothiazol-2-amine

• ChemBase ID: 113835
• Molecular Formular: C9H10N2O2S
• Molecular Mass: 210.2529
• Monoisotopic Mass: 210.04629857
• SMILES: c12c(sc(n1)N)c(ccc2OC)OC
• Canonical SMILES: COc1ccc(c2c1sc(n2)N)OC
• InChI: InChI=1S/C9H10N2O2S/c1-12-5-3-4-6(13-2)8-7(5)11-9(10)14-8/h3-4H,1-2H3,(H2,10,11)
• InChIKey: GVDOKYBXIQWKJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethoxy-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4,7-dimethoxy-1,3-benzothiazol-2-amine
• Synonyms: 4,7-Dimethoxy-benzothiazol-2-ylamine

Database IDs

• CAS Number: 67617-99-6
• MDL Number: MFCD04448827
• PubChem SID: 162098815
• PubChem CID: 2049898

CALCULATED PROPERTIES

• Acid pKa: 17.84708
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6292733
• LogD (pH = 7.4): 1.6531397
• Log P: 1.6534532
• Molar Refractivity: 54.2288 cm^3
• Polarizability: 21.797089 Å^3
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.557

Product Information

• Purity: 95+%