4-amino-2-(1,3-benzothiazol-2-yl)-6-methylphenol

• ChemBase ID: 13619
• Molecular Formular: C14H12N2OS
• Molecular Mass: 256.32288
• Monoisotopic Mass: 256.06703401
• SMILES: c1(c(cc(cc1C)N)c1sc2c(n1)cccc2)O
• Canonical SMILES: Nc1cc(C)c(c(c1)c1nc2c(s1)cccc2)O
• InChI: InChI=1S/C14H12N2OS/c1-8-6-9(15)7-10(13(8)17)14-16-11-4-2-3-5-12(11)18-14/h2-7,17H,15H2,1H3
• InChIKey: KWMAQNCNWBCYAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-(1,3-benzothiazol-2-yl)-6-methylphenol
• IUPAC Traditional name: 4-amino-2-(1,3-benzothiazol-2-yl)-6-methylphenol
• Synonyms: 4-amino-2-(benzo[d]thiazol-2-yl)-6-methylphenol; 4-Amino-2-benzothiazol-2-yl-6-methyl-phenol

Database IDs

• MDL Number: MFCD03856668
• PubChem SID: 160976926
• PubChem CID: 5629464

CALCULATED PROPERTIES

• Acid pKa: 9.54288
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.406587
• LogD (pH = 7.4): 3.514187
• Log P: 3.5191722
• Molar Refractivity: 83.9528 cm^3
• Polarizability: 29.434677 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false