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

• ChemBase ID: 269485
• Molecular Formular: C8H9N5O
• Molecular Mass: 191.18996
• Monoisotopic Mass: 191.08070993
• SMILES: c1(nc(on1)CCN)c1ncccn1
• Canonical SMILES: NCCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C8H9N5O/c9-3-2-6-12-8(13-14-6)7-10-4-1-5-11-7/h1,4-5H,2-3,9H2
• InChIKey: BSFJRIDHRKHNAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12093731
• PubChem SID: 164325395
• PubChem CID: 43622169

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.668462
• LogD (pH = 7.4): -1.3388419
• Log P: 0.41112122
• Molar Refractivity: 71.5242 cm^3
• Polarizability: 18.466522 Å^3
• Polar Surface Area: 90.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.515

Product Information

• Purity: 95%