2-(3-aminophenyl)-1,3-thiazole-4-carbaldehyde

• ChemBase ID: 810812
• Molecular Formular: C10H8N2OS
• Molecular Mass: 204.24832
• Monoisotopic Mass: 204.03573389
• SMILES: s1c(nc(c1)C=O)c1cc(ccc1)N
• Canonical SMILES: O=Cc1csc(n1)c1cccc(c1)N
• InChI: InChI=1S/C10H8N2OS/c11-8-3-1-2-7(4-8)10-12-9(5-13)6-14-10/h1-6H,11H2
• InChIKey: WUNYYDGWNXLCCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-aminophenyl)-1,3-thiazole-4-carbaldehyde
• IUPAC Traditional name: 2-(3-aminophenyl)-1,3-thiazole-4-carbaldehyde
• Synonyms: 2-(3-AMINO-PHENYL)-THIAZOLE-4-CARBALDEHYDE

Database IDs

• CAS Number: 885278-99-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2119772
• LogD (pH = 7.4): 2.214891
• Log P: 2.2149284
• Molar Refractivity: 67.2672 cm^3
• Polarizability: 21.427301 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%