1,3-benzothiazol-5-ol

• ChemBase ID: 287845
• Molecular Formular: C7H5NOS
• Molecular Mass: 151.1857
• Monoisotopic Mass: 151.00918479
• SMILES: Oc1cc2c(scn2)cc1
• Canonical SMILES: Oc1ccc2c(c1)ncs2
• InChI: InChI=1S/C7H5NOS/c9-5-1-2-7-6(3-5)8-4-10-7/h1-4,9H
• InChIKey: BREUOIWLJRZAFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzothiazol-5-ol
• IUPAC Traditional name: 1,3-benzothiazol-5-ol
• Synonyms: Benzo[d]thiazol-5-ol

Database IDs

• CAS Number: 7686-41-1
• PubChem SID: 180673376
• PubChem CID: 3596506

CALCULATED PROPERTIES

• Acid pKa: 9.153915
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8093047
• LogD (pH = 7.4): 1.8023633
• Log P: 1.8099065
• Molar Refractivity: 39.1096 cm^3
• Polarizability: 16.218214 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%