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

• ChemBase ID: 14389
• Molecular Formular: C13H11N3O
• Molecular Mass: 225.24594
• Monoisotopic Mass: 225.09021199
• SMILES: c1(c2c(c(ccc2)N)C)nc2c(o1)cccn2
• Canonical SMILES: Nc1cccc(c1C)c1nc2c(o1)cccn2
• InChI: InChI=1S/C13H11N3O/c1-8-9(4-2-5-10(8)14)13-16-12-11(17-13)6-3-7-15-12/h2-7H,14H2,1H3
• InChIKey: IPNBOLYXGONZDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01128393
• PubChem SID: 160977696
• PubChem CID: 776813

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1340005
• LogD (pH = 7.4): 2.1364322
• Log P: 2.1364632
• Molar Refractivity: 76.9822 cm^3
• Polarizability: 25.45941 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