2-tert-butyl-[1,3]oxazolo[4,5-c]pyridine-7-carbaldehyde

• ChemBase ID: 65569
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: c1(cncc2c1oc(n2)C(C)(C)C)C=O
• Canonical SMILES: O=Cc1cncc2c1oc(n2)C(C)(C)C
• InChI: InChI=1S/C11H12N2O2/c1-11(2,3)10-13-8-5-12-4-7(6-14)9(8)15-10/h4-6H,1-3H3
• InChIKey: KQVUYPFXMFZVRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-[1,3]oxazolo[4,5-c]pyridine-7-carbaldehyde
• IUPAC Traditional name: 2-tert-butyl-[1,3]oxazolo[4,5-c]pyridine-7-carbaldehyde
• Synonyms: 2-(tert-Butyl)oxazolo[4,5-c]pyridine-7-carbaldehyde

Database IDs

• MDL Number: MFCD20487054
• PubChem SID: 162031308
• PubChem CID: 71299084

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7372934
• LogD (pH = 7.4): 1.7372965
• Log P: 1.7372965
• Molar Refractivity: 55.2933 cm^3
• Polarizability: 22.12364 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false