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

• ChemBase ID: 65573
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: c1(cncc2c1oc(n2)C(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)c1cncc2c1oc(n2)C(C)(C)C
• InChI: InChI=1S/C11H12N2O3/c1-11(2,3)10-13-7-5-12-4-6(9(14)15)8(7)16-10/h4-5H,1-3H3,(H,14,15)
• InChIKey: JMBRSGBJKORISN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20487065
• PubChem SID: 162031312
• PubChem CID: 71299087

CALCULATED PROPERTIES

• Acid pKa: 4.3428273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.49773633
• LogD (pH = 7.4): -1.2490795
• Log P: 1.6823771
• Molar Refractivity: 55.9655 cm^3
• Polarizability: 22.576834 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false