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

• ChemBase ID: 120645
• Molecular Formular: C12H9N3O
• Molecular Mass: 211.21936
• Monoisotopic Mass: 211.07456192
• SMILES: n1c(oc2c1nccc2)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)c1nc2c(o1)cccn2
• InChI: InChI=1S/C12H9N3O/c13-9-4-1-3-8(7-9)12-15-11-10(16-12)5-2-6-14-11/h1-7H,13H2
• InChIKey: HKWQPWPKROMXCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 52333-90-1
• MDL Number: MFCD00606406
• PubChem SID: 162214998
• PubChem CID: 611086

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6205264
• LogD (pH = 7.4): 1.62301
• Log P: 1.6230419
• Molar Refractivity: 71.941 cm^3
• Polarizability: 23.693533 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true