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

• ChemBase ID: 284878
• Molecular Formular: C10H9NOS
• Molecular Mass: 191.24956
• Monoisotopic Mass: 191.04048491
• SMILES: c1(nc2c(s1)cccc2)CC(=O)C
• Canonical SMILES: CC(=O)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C10H9NOS/c1-7(12)6-10-11-8-4-2-3-5-9(8)13-10/h2-5H,6H2,1H3
• InChIKey: QFILRFCCYHXDNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00160102
• PubChem SID: 180670409
• PubChem CID: 320294

CALCULATED PROPERTIES

• Acid pKa: 12.537842
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.458316
• LogD (pH = 7.4): 2.4583864
• Log P: 2.4583905
• Molar Refractivity: 51.4646 cm^3
• Polarizability: 21.219175 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 1.368

Product Information

• Purity: 95%