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

• ChemBase ID: 113963
• Molecular Formular: C9H10N2O2S
• Molecular Mass: 210.2529
• Monoisotopic Mass: 210.04629857
• SMILES: n1c(sc2c1cc(c(c2)OC)OC)N
• Canonical SMILES: COc1cc2sc(nc2cc1OC)N
• InChI: InChI=1S/C9H10N2O2S/c1-12-6-3-5-8(4-7(6)13-2)14-9(10)11-5/h3-4H,1-2H3,(H2,10,11)
• InChIKey: KJRDZJGBIBLGKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethoxy-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 5,6-dimethoxy-1,3-benzothiazol-2-amine
• Synonyms: 5,6-Dimethoxy-benzothiazol-2-ylamine; 5,6-dimethoxy-1,3-benzothiazol-2-amine

Database IDs

• CAS Number: 6294-52-6
• MDL Number: MFCD01663342
• PubChem SID: 162098794
• PubChem CID: 94938

CALCULATED PROPERTIES

• Acid pKa: 16.629745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4691306
• LogD (pH = 7.4): 1.6505133
• Log P: 1.6534532
• Molar Refractivity: 54.2288 cm^3
• Polarizability: 21.782257 Å^3
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Partition Coefficient: 1.38474
• Hydrophobicity(logP): 2.028

Product Information

• Purity: 95%; 95+%