3-(pyridin-4-yl)-1,2-oxazol-5-amine

• ChemBase ID: 121081
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: c1c(noc1N)c1ccncc1
• Canonical SMILES: Nc1onc(c1)c1ccncc1
• InChI: InChI=1S/C8H7N3O/c9-8-5-7(11-12-8)6-1-3-10-4-2-6/h1-5H,9H2
• InChIKey: BXJIHGSHLZBSFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-4-yl)-1,2-oxazol-5-amine
• IUPAC Traditional name: 3-(pyridin-4-yl)-1,2-oxazol-5-amine
• Synonyms: 3-(pyridin-4-yl)-1,2-oxazol-5-amine; 3-(4-pyridinyl)-5-isoxazolamine; 3-(pyridin-4-yl)isoxazol-5-amine

Database IDs

• CAS Number: 19790-96-6
• MDL Number: MFCD07787187
• PubChem SID: 162215434
• PubChem CID: 12717854

CALCULATED PROPERTIES

• Acid pKa: 15.764669
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4087555
• LogD (pH = 7.4): 0.41349864
• Log P: 0.41355953
• Molar Refractivity: 44.061 cm^3
• Polarizability: 17.497957 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.566

Product Information

• Purity: 95%