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

• ChemBase ID: 76155
• Molecular Formular: C12H9N3O
• Molecular Mass: 211.21936
• Monoisotopic Mass: 211.07456192
• SMILES: Nc1ccc(cc1)c1nc2c(cccn2)o1
• Canonical SMILES: Nc1ccc(cc1)c1nc2c(o1)cccn2
• InChI: InChI=1S/C12H9N3O/c13-9-5-3-8(4-6-9)12-15-11-10(16-12)2-1-7-14-11/h1-7H,13H2
• InChIKey: IQYADSABMIDDAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00607320
• PubChem SID: 162041070
• PubChem CID: 486277

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6221284
• LogD (pH = 7.4): 1.6230303
• Log P: 1.6230419
• Molar Refractivity: 71.941 cm^3
• Polarizability: 23.688683 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true