2-(3-methyl-4-nitrophenyl)-1,3-thiazole-4-carbaldehyde

• ChemBase ID: 810816
• Molecular Formular: C11H8N2O3S
• Molecular Mass: 248.25782
• Monoisotopic Mass: 248.02556313
• SMILES: s1c(nc(c1)C=O)c1cc(c(cc1)[N+](=O)[O-])C
• Canonical SMILES: O=Cc1csc(n1)c1ccc(c(c1)C)[N+](=O)[O-]
• InChI: InChI=1S/C11H8N2O3S/c1-7-4-8(2-3-10(7)13(15)16)11-12-9(5-14)6-17-11/h2-6H,1H3
• InChIKey: SYCKURTXMKRUTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-4-nitrophenyl)-1,3-thiazole-4-carbaldehyde
• IUPAC Traditional name: 2-(3-methyl-4-nitrophenyl)-1,3-thiazole-4-carbaldehyde
• Synonyms: 2-(3-METHYL-4-NITRO-PHENYL)-THIAZOLE-4-CARBALDEHYDE

Database IDs

• CAS Number: 885278-90-0

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4972553
• LogD (pH = 7.4): 3.4972599
• Log P: 3.4972599
• Molar Refractivity: 73.9285 cm^3
• Polarizability: 23.971647 Å^3
• Polar Surface Area: 73.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%