[2-(1,3-benzothiazol-2-yl)pyridin-3-yl]methanol

• ChemBase ID: 113505
• Molecular Formular: C13H10N2OS
• Molecular Mass: 242.2963
• Monoisotopic Mass: 242.05138395
• SMILES: c1(nc2c(s1)cccc2)c1c(CO)cccn1
• Canonical SMILES: OCc1cccnc1c1nc2c(s1)cccc2
• InChI: InChI=1S/C13H10N2OS/c16-8-9-4-3-7-14-12(9)13-15-10-5-1-2-6-11(10)17-13/h1-7,16H,8H2
• InChIKey: ZUBRIOGHEPQOKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1,3-benzothiazol-2-yl)pyridin-3-yl]methanol
• IUPAC Traditional name: [2-(1,3-benzothiazol-2-yl)pyridin-3-yl]methanol
• Synonyms: [2-(1,3-benzothiazol-2-yl)pyridin-3-yl]methanol

Database IDs

• MDL Number: MFCD03715684
• PubChem SID: 162098413
• PubChem CID: 1534826

CALCULATED PROPERTIES

• Acid pKa: 14.872745
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5390682
• LogD (pH = 7.4): 2.5390701
• Log P: 2.5390701
• Molar Refractivity: 76.5173 cm^3
• Polarizability: 27.489264 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.858

Product Information

• Purity: 95+%