4-(propan-2-yl)-1,3-thiazole-2-carbaldehyde

• ChemBase ID: 306964
• Molecular Formular: C7H9NOS
• Molecular Mass: 155.21746
• Monoisotopic Mass: 155.04048491
• SMILES: n1c(csc1C=O)C(C)C
• Canonical SMILES: O=Cc1scc(n1)C(C)C
• InChI: InChI=1S/C7H9NOS/c1-5(2)6-4-10-7(3-9)8-6/h3-5H,1-2H3
• InChIKey: MKNPOHDDKJGVDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yl)-1,3-thiazole-2-carbaldehyde
• IUPAC Traditional name: 4-isopropyl-1,3-thiazole-2-carbaldehyde
• Synonyms: 4-isopropyl-1,3-thiazole-2-carbaldehyde; 2-THIAZOLECARBOXALDEHYDE, 4-(1-METHYLETHYL)-

Database IDs

• CAS Number: 184154-42-5
• MDL Number: MFCD09864276

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.385667
• LogD (pH = 7.4): 2.385671
• Log P: 2.385671
• Molar Refractivity: 41.1073 cm^3
• Polarizability: 15.486353 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%