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

• ChemBase ID: 283278
• Molecular Formular: C7H13N3O2
• Molecular Mass: 171.19702
• Monoisotopic Mass: 171.10077667
• SMILES: n1c(noc1CN)C(OCC)C
• Canonical SMILES: CCOC(c1noc(n1)CN)C
• InChI: InChI=1S/C7H13N3O2/c1-3-11-5(2)7-9-6(4-8)12-10-7/h5H,3-4,8H2,1-2H3
• InChIKey: JVLUQDFPVSGZME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20354821
• PubChem SID: 180668809
• PubChem CID: 54595703

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.348607
• LogD (pH = 7.4): 0.07355001
• Log P: 0.24885656
• Molar Refractivity: 44.7948 cm^3
• Polarizability: 16.915993 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.058

Product Information

• Purity: 95%