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

• ChemBase ID: 245439
• Molecular Formular: C9H13N3OS
• Molecular Mass: 211.28402
• Monoisotopic Mass: 211.07793305
• SMILES: c12n(c(c(n1)C(C)C)CO)nc(s2)C
• Canonical SMILES: OCc1c(nc2n1nc(s2)C)C(C)C
• InChI: InChI=1S/C9H13N3OS/c1-5(2)8-7(4-13)12-9(10-8)14-6(3)11-12/h5,13H,4H2,1-3H3
• InChIKey: ITZYRRFECMIBOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19279063
• PubChem SID: 164301349
• PubChem CID: 71695488

CALCULATED PROPERTIES

• Acid pKa: 14.164221
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2592047
• LogD (pH = 7.4): 1.2607799
• Log P: 1.2608
• Molar Refractivity: 76.5361 cm^3
• Polarizability: 20.816391 Å^3
• Polar Surface Area: 50.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.073

Product Information

• Purity: 95%