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

• ChemBase ID: 265226
• Molecular Formular: C7H7N3OS
• Molecular Mass: 181.21498
• Monoisotopic Mass: 181.03098286
• SMILES: n1c(c2cscc2)onc1CN
• Canonical SMILES: NCc1noc(n1)c1cscc1
• InChI: InChI=1S/C7H7N3OS/c8-3-6-9-7(11-10-6)5-1-2-12-4-5/h1-2,4H,3,8H2
• InChIKey: MSFWWMBJLSTUIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14625663
• PubChem SID: 164321136
• PubChem CID: 47002355

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.75956434
• LogD (pH = 7.4): 0.85126853
• Log P: 1.1849868
• Molar Refractivity: 56.8656 cm^3
• Polarizability: 17.78775 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 0.231

Product Information

• Purity: 95%