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

• ChemBase ID: 123250
• Molecular Formular: C12H9N3O2
• Molecular Mass: 227.21876
• Monoisotopic Mass: 227.06947654
• SMILES: c1(nc2c(o1)ccnc2)c1c(cc(cc1)N)O
• Canonical SMILES: Nc1ccc(c(c1)O)c1nc2c(o1)ccnc2
• InChI: InChI=1S/C12H9N3O2/c13-7-1-2-8(10(16)5-7)12-15-9-6-14-4-3-11(9)17-12/h1-6,16H,13H2
• InChIKey: FKAPVCZPWYBUSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217603
• PubChem CID: 25252611

CALCULATED PROPERTIES

• Acid pKa: 8.23385
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9931549
• LogD (pH = 7.4): 0.9355026
• Log P: 0.99447197
• Molar Refractivity: 72.3491 cm^3
• Polarizability: 24.956705 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true