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

• ChemBase ID: 307032
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: n1c(cc(o1)CN)c1cnccc1
• Canonical SMILES: NCc1onc(c1)c1cccnc1
• InChI: InChI=1S/C9H9N3O/c10-5-8-4-9(12-13-8)7-2-1-3-11-6-7/h1-4,6H,5,10H2
• InChIKey: HQTBIZDUNOAXTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 543713-43-5
• MDL Number: MFCD08059814

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9750541
• LogD (pH = 7.4): -0.28849638
• Log P: 0.19896403
• Molar Refractivity: 48.4582 cm^3
• Polarizability: 19.737453 Å^3
• Polar Surface Area: 64.94 Å^2