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

• ChemBase ID: 121082
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: c1c(noc1N)c1cnccc1
• Canonical SMILES: Nc1onc(c1)c1cccnc1
• InChI: InChI=1S/C8H7N3O/c9-8-4-7(11-12-8)6-2-1-3-10-5-6/h1-5H,9H2
• InChIKey: JGYLPJJHLHRKHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07787186
• PubChem SID: 162215435
• PubChem CID: 33784094

CALCULATED PROPERTIES

• Acid pKa: 15.736436
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.39777917
• LogD (pH = 7.4): 0.41335642
• Log P: 0.41355953
• Molar Refractivity: 44.061 cm^3
• Polarizability: 17.50006 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 0.566

Product Information

• Purity: 95%