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

• ChemBase ID: 65568
• Molecular Formular: C10H11BrN2O2
• Molecular Mass: 271.11054
• Monoisotopic Mass: 270.0003896
• SMILES: c1(cnc(c2c1oc(n2)C(C)(C)C)Br)O
• Canonical SMILES: Oc1cnc(c2c1oc(n2)C(C)(C)C)Br
• InChI: InChI=1S/C10H11BrN2O2/c1-10(2,3)9-13-6-7(15-9)5(14)4-12-8(6)11/h4,14H,1-3H3
• InChIKey: SHNYASFYGGUUPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20487053
• PubChem SID: 162031307
• PubChem CID: 71299083

CALCULATED PROPERTIES

• Acid pKa: 6.2299433
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6234365
• LogD (pH = 7.4): 1.6386665
• Log P: 2.6955035
• Molar Refractivity: 59.1552 cm^3
• Polarizability: 23.73056 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