2-(1,3-benzothiazol-2-yl)propanedial

• ChemBase ID: 275026
• Molecular Formular: C10H7NO2S
• Molecular Mass: 205.23308
• Monoisotopic Mass: 205.01974947
• SMILES: c1(nc2c(s1)cccc2)C(C=O)C=O
• Canonical SMILES: O=CC(c1nc2c(s1)cccc2)C=O
• InChI: InChI=1S/C10H7NO2S/c12-5-7(6-13)10-11-8-3-1-2-4-9(8)14-10/h1-7H
• InChIKey: GLWZFRHMESBEJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18839067
• PubChem SID: 164330936
• PubChem CID: 12349396

CALCULATED PROPERTIES

• Acid pKa: 5.8575826
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3882759
• LogD (pH = 7.4): 9.725843E-4
• Log P: 1.5462114
• Molar Refractivity: 52.3544 cm^3
• Polarizability: 21.293093 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.095

Product Information

• Purity: 95%