2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol

• ChemBase ID: 278466
• Molecular Formular: C13H13NOS
• Molecular Mass: 231.31342
• Monoisotopic Mass: 231.07178504
• SMILES: s1c2c(nc1c1ccccc1)CCCC2O
• Canonical SMILES: OC1CCCc2c1sc(n2)c1ccccc1
• InChI: InChI=1S/C13H13NOS/c15-11-8-4-7-10-12(11)16-13(14-10)9-5-2-1-3-6-9/h1-3,5-6,11,15H,4,7-8H2
• InChIKey: KQQIRFYLRZBNPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
• IUPAC Traditional name: 2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
• Synonyms: 2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol

Database IDs

• MDL Number: MFCD16683017
• PubChem SID: 164334376
• PubChem CID: 53626288

CALCULATED PROPERTIES

• Acid pKa: 13.790539
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.884502
• LogD (pH = 7.4): 2.884606
• Log P: 2.8846073
• Molar Refractivity: 74.726 cm^3
• Polarizability: 25.547346 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 2.519

Product Information

• Purity: 95%