4-(pyrimidin-2-yloxy)aniline

• ChemBase ID: 42120
• Molecular Formular: C10H9N3O
• Molecular Mass: 187.19796
• Monoisotopic Mass: 187.07456192
• SMILES: c1(ncccn1)Oc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C10H9N3O/c11-8-2-4-9(5-3-8)14-10-12-6-1-7-13-10/h1-7H,11H2
• InChIKey: OYPOTUTZLSXURN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrimidin-2-yloxy)aniline
• IUPAC Traditional name: 4-(pyrimidin-2-yloxy)aniline
• Synonyms: 4-(2-Pyrimidinyloxy)aniline; 4-(pyrimidin-2-yloxy)aniline

Database IDs

• CAS Number: 105130-26-5
• MDL Number: MFCD01443685
• PubChem SID: 162046883
• PubChem CID: 1484610

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3920707
• LogD (pH = 7.4): 1.3997835
• Log P: 1.3998827
• Molar Refractivity: 53.6095 cm^3
• Polarizability: 20.011497 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C; 140 - 142 °C; 140-142°C
• Hydrophobicity(logP): 0.559

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%