2-methyl-6-(propan-2-yl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde

• ChemBase ID: 243311
• Molecular Formular: C9H11N3OS
• Molecular Mass: 209.26814
• Monoisotopic Mass: 209.06228299
• SMILES: c12n(c(c(n1)C(C)C)C=O)nc(s2)C
• Canonical SMILES: O=Cc1c(nc2n1nc(s2)C)C(C)C
• InChI: InChI=1S/C9H11N3OS/c1-5(2)8-7(4-13)12-9(10-8)14-6(3)11-12/h4-5H,1-3H3
• InChIKey: RRDBIIHMSDDIGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(propan-2-yl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
• IUPAC Traditional name: 6-isopropyl-2-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
• Synonyms: 2-methyl-6-(propan-2-yl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde

Database IDs

• MDL Number: MFCD23143991
• PubChem SID: 164299221
• PubChem CID: 71757223

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7714412
• LogD (pH = 7.4): 1.771598
• Log P: 1.7716
• Molar Refractivity: 76.3042 cm^3
• Polarizability: 20.273046 Å^3
• Polar Surface Area: 47.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40 - 42°C
• Hydrophobicity(logP): 2.021

Product Information

• Purity: 95%