5-(1,3-benzothiazol-2-yl)furan-2-carbaldehyde

• ChemBase ID: 14613
• Molecular Formular: C12H7NO2S
• Molecular Mass: 229.25448
• Monoisotopic Mass: 229.01974947
• SMILES: c1(c2oc(cc2)C=O)nc2c(s1)cccc2
• Canonical SMILES: O=Cc1ccc(o1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C12H7NO2S/c14-7-8-5-6-10(15-8)12-13-9-3-1-2-4-11(9)16-12/h1-7H
• InChIKey: WTVOYONXUGCDPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,3-benzothiazol-2-yl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(1,3-benzothiazol-2-yl)furan-2-carbaldehyde
• Synonyms: 5-(1,3-benzothiazol-2-yl)-2-furaldehyde; 5-Benzothiazol-2-yl-furan-2-carbaldehyde; 5-(benzo[d]thiazol-2-yl)furan-2-carbaldehyde

Database IDs

• CAS Number: 34653-56-0
• MDL Number: MFCD01917065
• PubChem SID: 160977920
• PubChem CID: 727559

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8309827
• LogD (pH = 7.4): 2.830992
• Log P: 2.8309922
• Molar Refractivity: 71.0827 cm^3
• Polarizability: 24.6873 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 3.016

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%