[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methanamine

• ChemBase ID: 307031
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: n1c(cc(o1)CN)c1ncccc1
• Canonical SMILES: NCc1onc(c1)c1ccccn1
• InChI: InChI=1S/C9H9N3O/c10-6-7-5-9(12-13-7)8-3-1-2-4-11-8/h1-5H,6,10H2
• InChIKey: UXDJSILWVHFQJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(pyridin-2-yl)-1,2-oxazol-5-yl]methanamine
• IUPAC Traditional name: [3-(pyridin-2-yl)-1,2-oxazol-5-yl]methanamine
• Synonyms: 1-(3-pyridin-2-ylisoxazol-5-yl)methanamine

Database IDs

• MDL Number: MFCD09971166

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5576425
• LogD (pH = 7.4): 0.10977604
• Log P: 0.58481437
• Molar Refractivity: 48.0862 cm^3
• Polarizability: 19.74384 Å^3
• Polar Surface Area: 64.94 Å^2