4-(1,3-benzoxazol-2-yloxy)aniline

• ChemBase ID: 279096
• Molecular Formular: C13H10N2O2
• Molecular Mass: 226.2307
• Monoisotopic Mass: 226.07422757
• SMILES: c1(nc2c(o1)cccc2)Oc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)Oc1nc2c(o1)cccc2
• InChI: InChI=1S/C13H10N2O2/c14-9-5-7-10(8-6-9)16-13-15-11-3-1-2-4-12(11)17-13/h1-8H,14H2
• InChIKey: MCQYHZVIZDWZLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-benzoxazol-2-yloxy)aniline
• IUPAC Traditional name: 4-(1,3-benzoxazol-2-yloxy)aniline
• Synonyms: 4-(1,3-benzoxazol-2-yloxy)aniline

Database IDs

• MDL Number: MFCD12857010
• PubChem SID: 164335006
• PubChem CID: 54595136

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6679902
• LogD (pH = 7.4): 2.6753817
• Log P: 2.6754766
• Molar Refractivity: 63.1376 cm^3
• Polarizability: 25.304098 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.286

Product Information

• Purity: 95%