2-(dimethylamino)-1,3-benzothiazol-6-ol

• ChemBase ID: 34775
• Molecular Formular: C9H10N2OS
• Molecular Mass: 194.2535
• Monoisotopic Mass: 194.05138395
• SMILES: c1(nc2c(s1)cc(cc2)O)N(C)C
• Canonical SMILES: Oc1ccc2c(c1)sc(n2)N(C)C
• InChI: InChI=1S/C9H10N2OS/c1-11(2)9-10-7-4-3-6(12)5-8(7)13-9/h3-5,12H,1-2H3
• InChIKey: PTSXJPLARKXKFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-1,3-benzothiazol-6-ol
• IUPAC Traditional name: 2-(dimethylamino)-1,3-benzothiazol-6-ol
• Synonyms: 2-(Dimethylamino)-1,3-benzothiazol-6-ol

Database IDs

• CAS Number: 943-04-4
• MDL Number: MFCD00456101
• PubChem SID: 160998082
• PubChem CID: 70339

CALCULATED PROPERTIES

• Acid pKa: 9.245799
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6011887
• LogD (pH = 7.4): 2.5960784
• Log P: 2.6022003
• Molar Refractivity: 53.0115 cm^3
• Polarizability: 21.025797 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.965

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%