5-(1,3-benzothiazol-2-yl)pyridin-2-ol

• ChemBase ID: 43347
• Molecular Formular: C12H8N2OS
• Molecular Mass: 228.26972
• Monoisotopic Mass: 228.03573389
• SMILES: c1(nc2c(s1)cccc2)c1cnc(cc1)O
• Canonical SMILES: Oc1ccc(cn1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C12H8N2OS/c15-11-6-5-8(7-13-11)12-14-9-3-1-2-4-10(9)16-12/h1-7H,(H,13,15)
• InChIKey: BBQYQEBIYBOKBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,3-benzothiazol-2-yl)pyridin-2-ol
• IUPAC Traditional name: 5-(1,3-benzothiazol-2-yl)pyridin-2-ol
• Synonyms: 5-(1,3-Benzothiazol-2-yl)pyridin-2-ol; 5-(1,3-Benzothiazol-2-yl)-2-hydroxypyridine; 5-(1,3-Benzothiazol-2-yl)-2-pyridinol

Database IDs

• MDL Number: MFCD08443999
• PubChem SID: 162048110
• PubChem CID: 21574154

CALCULATED PROPERTIES

• Acid pKa: 11.070775
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2113345
• LogD (pH = 7.4): 3.2113688
• Log P: 3.2114618
• Molar Refractivity: 72.3678 cm^3
• Polarizability: 25.622074 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 237 °C; 236-237°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%