2-(pyridin-4-yl)-1,3-benzoxazol-5-amine

• ChemBase ID: 13612
• Molecular Formular: C12H9N3O
• Molecular Mass: 211.21936
• Monoisotopic Mass: 211.07456192
• SMILES: c1c(cc2c(c1)oc(n2)c1ccncc1)N
• Canonical SMILES: Nc1ccc2c(c1)nc(o2)c1ccncc1
• InChI: InChI=1S/C12H9N3O/c13-9-1-2-11-10(7-9)15-12(16-11)8-3-5-14-6-4-8/h1-7H,13H2
• InChIKey: ZCTHPTXYNUMPGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-yl)-1,3-benzoxazol-5-amine
• IUPAC Traditional name: 2-(pyridin-4-yl)-1,3-benzoxazol-5-amine
• Synonyms: 2-(pyridin-4-yl)benzo[d]oxazol-5-amine; 2-Pyridin-4-yl-benzooxazol-5-ylamine

Database IDs

• MDL Number: MFCD00448006
• PubChem SID: 160976919
• PubChem CID: 736009

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2962892
• LogD (pH = 7.4): 1.2980152
• Log P: 1.2980373
• Molar Refractivity: 70.3682 cm^3
• Polarizability: 24.36486 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