3-(pyrimidin-2-yloxy)aniline

• ChemBase ID: 256208
• Molecular Formular: C10H9N3O
• Molecular Mass: 187.19796
• Monoisotopic Mass: 187.07456192
• SMILES: c1(ncccn1)Oc1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)Oc1ncccn1
• InChI: InChI=1S/C10H9N3O/c11-8-3-1-4-9(7-8)14-10-12-5-2-6-13-10/h1-7H,11H2
• InChIKey: LGQYFEIXVXGFKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrimidin-2-yloxy)aniline
• IUPAC Traditional name: 3-(pyrimidin-2-yloxy)aniline
• Synonyms: 3-(pyrimidin-2-yloxy)aniline

Database IDs

• MDL Number: MFCD06825557
• PubChem SID: 164312118
• PubChem CID: 16771844

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3965793
• LogD (pH = 7.4): 1.399841
• Log P: 1.3998827
• Molar Refractivity: 53.6095 cm^3
• Polarizability: 20.012726 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 0.559

Product Information

• Purity: 95%