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

• ChemBase ID: 101571
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: c1(c(onc1)N)c1ncccc1
• Canonical SMILES: Nc1oncc1c1ccccn1
• InChI: InChI=1S/C8H7N3O/c9-8-6(5-11-12-8)7-3-1-2-4-10-7/h1-5H,9H2
• InChIKey: XFNQXILRIIWXOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-2-yl)-1,2-oxazol-5-amine
• IUPAC Traditional name: 4-(pyridin-2-yl)-1,2-oxazol-5-amine
• Synonyms: 4-pyridin-2-ylisoxazol-5-amine

Database IDs

• CAS Number: 499785-46-5
• MDL Number: MFCD01570046
• PubChem SID: 162089187
• PubChem CID: 2806085

CALCULATED PROPERTIES

• Acid pKa: 14.904234
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4123256
• LogD (pH = 7.4): 0.41354397
• Log P: 0.41355953
• Molar Refractivity: 44.061 cm^3
• Polarizability: 17.504446 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%