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

• ChemBase ID: 24634
• Molecular Formular: C7H9NOS
• Molecular Mass: 155.21746
• Monoisotopic Mass: 155.04048491
• SMILES: n1c(scc1C=O)C(C)C
• Canonical SMILES: O=Cc1csc(n1)C(C)C
• InChI: InChI=1S/C7H9NOS/c1-5(2)7-8-6(3-9)4-10-7/h3-5H,1-2H3
• InChIKey: NUEZKCPTDMEROB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-1,3-thiazole-4-carbaldehyde
• IUPAC Traditional name: 2-isopropyl-1,3-thiazole-4-carbaldehyde
• Synonyms: 2-Isopropyl-1,3-thiazole-4-carboxaldehyde; 2-Isopropylthiazole-4-carbaldehyde; 2-Isopropyl-1,3-thiazole-4-carbaldehyde; 4-FORMYL-2-ISOPROPYLTHIAZOLE; 2-(propan-2-yl)-1,3-thiazole-4-carbaldehyde

Database IDs

• CAS Number: 133047-46-8
• MDL Number: MFCD06660125
• PubChem SID: 160987941
• PubChem CID: 2763192

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3856366
• LogD (pH = 7.4): 2.3856704
• Log P: 2.385671
• Molar Refractivity: 41.1073 cm^3
• Polarizability: 15.483439 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.837

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%