2-(1,3-benzothiazol-2-yl)propan-2-ol

• ChemBase ID: 237356
• Molecular Formular: C10H11NOS
• Molecular Mass: 193.26544
• Monoisotopic Mass: 193.05613498
• SMILES: c1(nc2c(s1)cccc2)C(O)(C)C
• Canonical SMILES: CC(c1nc2c(s1)cccc2)(O)C
• InChI: InChI=1S/C10H11NOS/c1-10(2,12)9-11-7-5-3-4-6-8(7)13-9/h3-6,12H,1-2H3
• InChIKey: FBKGJBUZMQAVRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzothiazol-2-yl)propan-2-ol
• IUPAC Traditional name: 2-(1,3-benzothiazol-2-yl)propan-2-ol
• Synonyms: 2-(1,3-benzothiazol-2-yl)propan-2-ol

Database IDs

• MDL Number: MFCD22369937
• PubChem SID: 164293266
• PubChem CID: 12399390

CALCULATED PROPERTIES

• Acid pKa: 13.302719
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4207969
• LogD (pH = 7.4): 2.4208179
• Log P: 2.4208186
• Molar Refractivity: 52.4788 cm^3
• Polarizability: 21.76863 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 1.75

Product Information

• Purity: 95%