{dimethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl}methanol

• ChemBase ID: 244180
• Molecular Formular: C7H9N3OS
• Molecular Mass: 183.23086
• Monoisotopic Mass: 183.04663292
• SMILES: c12n(c(c(n1)C)CO)nc(s2)C
• Canonical SMILES: OCc1c(C)nc2n1nc(s2)C
• InChI: InChI=1S/C7H9N3OS/c1-4-6(3-11)10-7(8-4)12-5(2)9-10/h11H,3H2,1-2H3
• InChIKey: VNYHIHBIXIMCMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {dimethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl}methanol
• IUPAC Traditional name: {dimethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl}methanol
• Synonyms: {dimethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl}methanol

Database IDs

• MDL Number: MFCD19279029
• PubChem SID: 164300090
• PubChem CID: 10631318

CALCULATED PROPERTIES

• Acid pKa: 14.190113
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.0679734
• LogD (pH = 7.4): 0.070171826
• Log P: 0.0702
• Molar Refractivity: 67.3347 cm^3
• Polarizability: 17.168745 Å^3
• Polar Surface Area: 50.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 0.145

Product Information

• Purity: 95%