2-tert-butyl-[1,3]oxazolo[4,5-c]pyridine

• ChemBase ID: 65571
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: c1cncc2c1oc(n2)C(C)(C)C
• Canonical SMILES: CC(c1nc2c(o1)ccnc2)(C)C
• InChI: InChI=1S/C10H12N2O/c1-10(2,3)9-12-7-6-11-5-4-8(7)13-9/h4-6H,1-3H3
• InChIKey: UCSGJYWVCRIWKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-[1,3]oxazolo[4,5-c]pyridine
• IUPAC Traditional name: 2-tert-butyl-[1,3]oxazolo[4,5-c]pyridine
• Synonyms: 2-(tert-Butyl)oxazolo[4,5-c]pyridine

Database IDs

• CAS Number: 873914-35-3
• MDL Number: MFCD20486734
• PubChem SID: 162031310
• PubChem CID: 24827464

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0247612
• LogD (pH = 7.4): 2.0247936
• Log P: 2.024794
• Molar Refractivity: 48.7093 cm^3
• Polarizability: 20.227625 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false