1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethan-1-amine

• ChemBase ID: 307162
• Molecular Formular: C7H13N3O2
• Molecular Mass: 171.19702
• Monoisotopic Mass: 171.10077667
• SMILES: n1c(onc1CCOC)C(N)C
• Canonical SMILES: COCCc1noc(n1)C(N)C
• InChI: InChI=1S/C7H13N3O2/c1-5(8)7-9-6(10-12-7)3-4-11-2/h5H,3-4,8H2,1-2H3
• InChIKey: VOPQTOVQOMFROW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethan-1-amine
• IUPAC Traditional name: 1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethanamine
• Synonyms: 1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethanamine

Database IDs

• CAS Number: 915921-79-8
• MDL Number: MFCD08059867

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7481395
• LogD (pH = 7.4): -0.18682873
• Log P: 0.08985284
• Molar Refractivity: 44.7456 cm^3
• Polarizability: 16.843542 Å^3
• Polar Surface Area: 74.17 Å^2