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

• ChemBase ID: 264057
• Molecular Formular: C7H7N3OS
• Molecular Mass: 181.21498
• Monoisotopic Mass: 181.03098286
• SMILES: c1(nc(on1)CN)c1sccc1
• Canonical SMILES: NCc1onc(n1)c1cccs1
• InChI: InChI=1S/C7H7N3OS/c8-4-6-9-7(10-11-6)5-2-1-3-12-5/h1-3H,4,8H2
• InChIKey: JXTFAMQWTHIXKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09034278
• PubChem SID: 164319967
• PubChem CID: 17604958

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.51834923
• LogD (pH = 7.4): 0.9090003
• Log P: 1.0871168
• Molar Refractivity: 56.7755 cm^3
• Polarizability: 17.790953 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 0.441

Product Information

• Purity: 95%