5-amino-2-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenol

• ChemBase ID: 122797
• Molecular Formular: C12H9N3O2
• Molecular Mass: 227.21876
• Monoisotopic Mass: 227.06947654
• SMILES: c1(nc2c(o1)cccn2)c1c(cc(cc1)N)O
• Canonical SMILES: Nc1ccc(c(c1)O)c1nc2c(o1)cccn2
• InChI: InChI=1S/C12H9N3O2/c13-7-3-4-8(9(16)6-7)12-15-11-10(17-12)2-1-5-14-11/h1-6,16H,13H2
• InChIKey: NZHMMNKFGWXTQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenol
• IUPAC Traditional name: 5-amino-2-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenol
• Synonyms: 5-amino-2-(oxazolo[4,5-b]pyridin-2-yl)phenol

Database IDs

• PubChem SID: 162217150
• PubChem CID: 5423123

CALCULATED PROPERTIES

• Acid pKa: 8.220968
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3181392
• LogD (pH = 7.4): 1.2588532
• Log P: 1.3194765
• Molar Refractivity: 73.9219 cm^3
• Polarizability: 24.288406 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true