2-tert-butyl-[1,3]oxazolo[4,5-c]pyridin-7-ol

• ChemBase ID: 65575
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: c1(cncc2c1oc(n2)C(C)(C)C)O
• Canonical SMILES: Oc1cncc2c1oc(n2)C(C)(C)C
• InChI: InChI=1S/C10H12N2O2/c1-10(2,3)9-12-6-4-11-5-7(13)8(6)14-9/h4-5,13H,1-3H3
• InChIKey: WHRWLBNMDGQNEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20487071
• PubChem SID: 162031314
• PubChem CID: 71299089

CALCULATED PROPERTIES

• Acid pKa: 7.220953
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7132117
• LogD (pH = 7.4): 1.3377237
• Log P: 1.7212288
• Molar Refractivity: 50.6902 cm^3
• Polarizability: 20.830572 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false