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

• ChemBase ID: 13621
• Molecular Formular: C13H11N3O
• Molecular Mass: 225.24594
• Monoisotopic Mass: 225.09021199
• SMILES: c1cnc2c(c1)oc(n2)c1ccc(c(c1)C)N
• Canonical SMILES: Nc1ccc(cc1C)c1nc2c(o1)cccn2
• InChI: InChI=1S/C13H11N3O/c1-8-7-9(4-5-10(8)14)13-16-12-11(17-13)3-2-6-15-12/h2-7H,14H2,1H3
• InChIKey: XBBSNWDUAULUOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03848226
• PubChem SID: 160976928
• PubChem CID: 656359

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1357906
• LogD (pH = 7.4): 2.1364548
• Log P: 2.1364632
• Molar Refractivity: 76.9822 cm^3
• Polarizability: 25.454563 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false