2-(propan-2-yl)-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 237588
• Molecular Formular: C7H9NOS
• Molecular Mass: 155.21746
• Monoisotopic Mass: 155.04048491
• SMILES: c1(ncc(s1)C=O)C(C)C
• Canonical SMILES: O=Cc1cnc(s1)C(C)C
• InChI: InChI=1S/C7H9NOS/c1-5(2)7-8-3-6(4-9)10-7/h3-5H,1-2H3
• InChIKey: AQUYPRJMFNPTGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 2-isopropyl-1,3-thiazole-5-carbaldehyde
• Synonyms: 2-(propan-2-yl)-1,3-thiazole-5-carbaldehyde

Database IDs

• MDL Number: MFCD14615182
• PubChem SID: 164293498
• PubChem CID: 45083848

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8434505
• LogD (pH = 7.4): 1.8435657
• Log P: 1.8435673
• Molar Refractivity: 41.2766 cm^3
• Polarizability: 15.486412 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

Product Information

• Purity: 95%