2-methyl-4-(pyrimidin-2-yloxy)aniline

• ChemBase ID: 264460
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: c1(ncccn1)Oc1cc(c(cc1)N)C
• Canonical SMILES: Nc1ccc(cc1C)Oc1ncccn1
• InChI: InChI=1S/C11H11N3O/c1-8-7-9(3-4-10(8)12)15-11-13-5-2-6-14-11/h2-7H,12H2,1H3
• InChIKey: XYXKJNQJZOFSQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09049050
• PubChem SID: 164320370
• PubChem CID: 16776604

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9071652
• LogD (pH = 7.4): 1.9132262
• Log P: 1.9133041
• Molar Refractivity: 58.6507 cm^3
• Polarizability: 21.775595 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
• Hydrophobicity(logP): 1.008

Product Information

• Purity: 95%