5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 272843
• Molecular Formular: C7H7N3OS
• Molecular Mass: 181.21498
• Monoisotopic Mass: 181.03098286
• SMILES: o1c(nnc1Cc1cscc1)N
• Canonical SMILES: Nc1nnc(o1)Cc1cscc1
• InChI: InChI=1S/C7H7N3OS/c8-7-10-9-6(11-7)3-5-1-2-12-4-5/h1-2,4H,3H2,(H2,8,10)
• InChIKey: GNGZAOAKZXIAQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-amine

Database IDs

• MDL Number: MFCD11170355
• PubChem SID: 164328753
• PubChem CID: 28780026

CALCULATED PROPERTIES

• Acid pKa: 12.740884
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.54785573
• LogD (pH = 7.4): 0.54785424
• Log P: 0.5478561
• Molar Refractivity: 47.4257 cm^3
• Polarizability: 16.679308 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 0.43

Product Information

• Purity: 95%