1,3-benzothiazol-4-ol

• ChemBase ID: 294457
• Molecular Formular: C7H5NOS
• Molecular Mass: 151.1857
• Monoisotopic Mass: 151.00918479
• SMILES: Oc1cccc2c1ncs2
• Canonical SMILES: Oc1cccc2c1ncs2
• InChI: InChI=1S/C7H5NOS/c9-5-2-1-3-6-7(5)8-4-10-6/h1-4,9H
• InChIKey: NZFKDDMHHUEVPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzothiazol-4-ol
• IUPAC Traditional name: 4-benzothiazolol
• Synonyms: Benzo[d]thiazol-4-ol

Database IDs

• CAS Number: 7405-23-4
• MDL Number: MFCD11046398
• PubChem SID: 180679988
• PubChem CID: 81901

CALCULATED PROPERTIES

• Acid pKa: 8.156842
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8089143
• LogD (pH = 7.4): 1.7404333
• Log P: 1.8099065
• Molar Refractivity: 39.1096 cm^3
• Polarizability: 16.221224 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%