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

• ChemBase ID: 234934
• Molecular Formular: C11H13NOS
• Molecular Mass: 207.29202
• Monoisotopic Mass: 207.07178504
• SMILES: c1(nc2c(s1)cccc2)C(C(O)C)C
• Canonical SMILES: CC(C(c1nc2c(s1)cccc2)C)O
• InChI: InChI=1S/C11H13NOS/c1-7(8(2)13)11-12-9-5-3-4-6-10(9)14-11/h3-8,13H,1-2H3
• InChIKey: IPIQXWOAAIBYKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18290454
• PubChem SID: 164290844
• PubChem CID: 63205296

CALCULATED PROPERTIES

• Acid pKa: 14.848464
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6154156
• LogD (pH = 7.4): 2.615857
• Log P: 2.6158626
• Molar Refractivity: 56.9643 cm^3
• Polarizability: 23.527315 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.979

Product Information

• Purity: 95%