4-(4-methyl-1,3-thiazol-2-yl)-1,2,5-oxadiazol-3-amine

• ChemBase ID: 250833
• Molecular Formular: C6H6N4OS
• Molecular Mass: 182.20304
• Monoisotopic Mass: 182.02623183
• SMILES: c1(c2nc(cs2)C)c(non1)N
• Canonical SMILES: Cc1csc(n1)c1nonc1N
• InChI: InChI=1S/C6H6N4OS/c1-3-2-12-6(8-3)4-5(7)10-11-9-4/h2H,1H3,(H2,7,10)
• InChIKey: RNAQDCRNMLPMJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methyl-1,3-thiazol-2-yl)-1,2,5-oxadiazol-3-amine
• IUPAC Traditional name: 4-(4-methyl-1,3-thiazol-2-yl)-1,2,5-oxadiazol-3-amine
• Synonyms: 4-(4-methyl-1,3-thiazol-2-yl)-1,2,5-oxadiazol-3-amine

Database IDs

• MDL Number: MFCD07688004
• PubChem SID: 164306743
• PubChem CID: 7131551

CALCULATED PROPERTIES

• Acid pKa: 13.593643
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5283988
• LogD (pH = 7.4): 0.52840585
• Log P: 0.5284062
• Molar Refractivity: 55.972 cm^3
• Polarizability: 16.53157 Å^3
• Polar Surface Area: 77.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 0.13

Product Information

• Purity: 95%