2-(2-methylcyclopropyl)-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 240650
• Molecular Formular: C8H9NOS
• Molecular Mass: 167.22816
• Monoisotopic Mass: 167.04048491
• SMILES: c1(C2CC2C)ncc(s1)C=O
• Canonical SMILES: CC1CC1c1ncc(s1)C=O
• InChI: InChI=1S/C8H9NOS/c1-5-2-7(5)8-9-3-6(4-10)11-8/h3-5,7H,2H2,1H3
• InChIKey: VSACYAONIVUIDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21198830
• PubChem SID: 164296560
• PubChem CID: 65420865

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6667597
• LogD (pH = 7.4): 1.6668591
• Log P: 1.6668605
• Molar Refractivity: 44.023 cm^3
• Polarizability: 16.602747 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.872

Product Information

• Purity: 95%