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

• ChemBase ID: 122493
• Molecular Formular: C13H11N3O2
• Molecular Mass: 241.24534
• Monoisotopic Mass: 241.08512661
• SMILES: n1c(oc2c1nccc2)c1cc(c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1N)c1nc2c(o1)cccn2
• InChI: InChI=1S/C13H11N3O2/c1-17-10-5-4-8(7-9(10)14)13-16-12-11(18-13)3-2-6-15-12/h2-7H,14H2,1H3
• InChIKey: BQYWCWWCDXAMOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 879590-14-4
• MDL Number: MFCD07613583
• PubChem SID: 162216846
• PubChem CID: 5311909

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4628929
• LogD (pH = 7.4): 1.4653393
• Log P: 1.4653705
• Molar Refractivity: 78.4042 cm^3
• Polarizability: 26.200594 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true