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

• ChemBase ID: 123585
• Molecular Formular: C12H9N3O
• Molecular Mass: 211.21936
• Monoisotopic Mass: 211.07456192
• SMILES: n1c(oc2c1cncc2)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)c1nc2c(o1)ccnc2
• InChI: InChI=1S/C12H9N3O/c13-9-3-1-8(2-4-9)12-15-10-7-14-6-5-11(10)16-12/h1-7H,13H2
• InChIKey: XLCQTFFDEWTZDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217938
• PubChem CID: 21770650

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.297144
• LogD (pH = 7.4): 1.298026
• Log P: 1.2980373
• Molar Refractivity: 70.3682 cm^3
• Polarizability: 24.372513 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true