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

• ChemBase ID: 268886
• Molecular Formular: C7H7N3OS
• Molecular Mass: 181.21498
• Monoisotopic Mass: 181.03098286
• SMILES: c1(oc(nn1)N)c1c(ccs1)C
• Canonical SMILES: Nc1nnc(o1)c1sccc1C
• InChI: InChI=1S/C7H7N3OS/c1-4-2-3-12-5(4)6-9-10-7(8)11-6/h2-3H,1H3,(H2,8,10)
• InChIKey: KIMICPXEHOKXNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-(3-methylthien-2-yl)-1,3,4-oxadiazol-2-amine; 5-(3-methyl-2-thienyl)-1,3,4-oxadiazol-2-amine

Database IDs

• CAS Number: 1017048-74-6
• MDL Number: MFCD09937859
• PubChem SID: 164324796
• PubChem CID: 24698982

CALCULATED PROPERTIES

• Acid pKa: 12.457447
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1253487
• LogD (pH = 7.4): 1.1253457
• Log P: 1.1253493
• Molar Refractivity: 58.19 cm^3
• Polarizability: 17.337774 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 1.133

Product Information

• Purity: 95%