(4-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)methanamine

• ChemBase ID: 122724
• Molecular Formular: C13H11N3O
• Molecular Mass: 225.24594
• Monoisotopic Mass: 225.09021199
• SMILES: n1c(oc2c1nccc2)c1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)c1nc2c(o1)cccn2
• InChI: InChI=1S/C13H11N3O/c14-8-9-3-5-10(6-4-9)13-16-12-11(17-13)2-1-7-15-12/h1-7H,8,14H2
• InChIKey: SFGUNZSVPBOFNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217077
• PubChem CID: 17334087

CALCULATED PROPERTIES

• LogD (pH = 5.5): -1.3957542
• LogD (pH = 7.4): -0.35617724
• Log P: 1.5777363
• Molar Refractivity: 75.714 cm^3
• Polarizability: 25.931103 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1