[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanamine

• ChemBase ID: 30925
• Molecular Formular: C7H7N3OS
• Molecular Mass: 181.21498
• Monoisotopic Mass: 181.03098286
• SMILES: n1c(onc1CN)c1sccc1
• Canonical SMILES: NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C7H7N3OS/c8-4-6-9-7(11-10-6)5-2-1-3-12-5/h1-3H,4,8H2
• InChIKey: UKHKMVOPNGHNFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanamine
• IUPAC Traditional name: [5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanamine
• Synonyms: [5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanamine; C-(5-Thiophen-2-yl-[1,2,4]oxadiazol-3-yl)-methylamine; 1-[5-(2-thienyl)-1,2,4-oxadiazol-3-yl]methanamine

Database IDs

• CAS Number: 946776-75-6
• MDL Number: MFCD11048463
• PubChem SID: 160994232
• PubChem CID: 17604989

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8521011
• LogD (pH = 7.4): 0.7564421
• Log P: 1.0871168
• Molar Refractivity: 56.6497 cm^3
• Polarizability: 17.794304 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 0.441

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%