3-[(4-hydroxyphenyl)(methyl)amino]-1$l^{6},2-benzothiazole-1,1-dione

• ChemBase ID: 57749
• Molecular Formular: C14H12N2O3S
• Molecular Mass: 288.32168
• Monoisotopic Mass: 288.05686325
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)N(c1ccc(cc1)O)C
• Canonical SMILES: Oc1ccc(cc1)N(C1=NS(=O)(=O)c2c1cccc2)C
• InChI: InChI=1S/C14H12N2O3S/c1-16(10-6-8-11(17)9-7-10)14-12-4-2-3-5-13(12)20(18,19)15-14/h2-9,17H,1H3
• InChIKey: KUHQJTISYAFYHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-hydroxyphenyl)(methyl)amino]-1$l^{6},2-benzothiazole-1,1-dione
• IUPAC Traditional name: 3-[(4-hydroxyphenyl)(methyl)amino]-1$l^{6},2-benzothiazole-1,1-dione
• Synonyms: 4-[(1,1-Dioxido-1,2-benzisothiazol-3-yl)(methyl)-amino]phenol

Database IDs

• MDL Number: MFCD00763412
• PubChem SID: 162062512
• PubChem CID: 765555

CALCULATED PROPERTIES

• Acid pKa: 9.813891
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.117928
• LogD (pH = 7.4): 2.1163204
• Log P: 2.1179836
• Molar Refractivity: 76.9222 cm^3
• Polarizability: 29.47567 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false