2-(pyridin-2-yl)-1,3-benzoxazol-6-amine

• ChemBase ID: 247709
• Molecular Formular: C12H9N3O
• Molecular Mass: 211.21936
• Monoisotopic Mass: 211.07456192
• SMILES: n1c(oc2c1ccc(c2)N)c1ncccc1
• Canonical SMILES: Nc1ccc2c(c1)oc(n2)c1ccccn1
• InChI: InChI=1S/C12H9N3O/c13-8-4-5-9-11(7-8)16-12(15-9)10-3-1-2-6-14-10/h1-7H,13H2
• InChIKey: OAYGTNXJKHMFJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-yl)-1,3-benzoxazol-6-amine
• IUPAC Traditional name: 2-(pyridin-2-yl)-1,3-benzoxazol-6-amine
• Synonyms: 2-(pyridin-2-yl)-1,3-benzoxazol-6-amine

Database IDs

• MDL Number: MFCD10695503
• PubChem SID: 164303619
• PubChem CID: 21505656

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6833882
• LogD (pH = 7.4): 1.6838813
• Log P: 1.6838876
• Molar Refractivity: 69.9962 cm^3
• Polarizability: 24.374962 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 1.782

Product Information

• Purity: 95%