5-(ethoxymethyl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 117891
• Molecular Formular: C5H9N3O2
• Molecular Mass: 143.14386
• Monoisotopic Mass: 143.06947654
• SMILES: o1c(nnc1COCC)N
• Canonical SMILES: CCOCc1nnc(o1)N
• InChI: InChI=1S/C5H9N3O2/c1-2-9-3-4-7-8-5(6)10-4/h2-3H2,1H3,(H2,6,8)
• InChIKey: RSGPIXUMUDGKQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1042789-31-0
• MDL Number: MFCD11170353
• PubChem SID: 162089651
• PubChem CID: 28780023

CALCULATED PROPERTIES

• Acid pKa: 11.509043
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8842397
• LogD (pH = 7.4): -0.884271
• Log P: -0.88423926
• Molar Refractivity: 36.8 cm^3
• Polarizability: 12.91967 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Partition Coefficient: 0.695
• Hydrophobicity(logP): -0.833

Product Information

• Purity: 95%; 95+%