3-(pyrimidin-5-yl)aniline

• ChemBase ID: 101248
• Molecular Formular: C10H9N3
• Molecular Mass: 171.19856
• Monoisotopic Mass: 171.0796473
• SMILES: c1(c2cncnc2)cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)c1cncnc1
• InChI: InChI=1S/C10H9N3/c11-10-3-1-2-8(4-10)9-5-12-7-13-6-9/h1-7H,11H2
• InChIKey: DZEIKJMNXHOFHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrimidin-5-yl)aniline
• IUPAC Traditional name: 3-(pyrimidin-5-yl)aniline
• Synonyms: 3-pyrimidin-5-ylaniline

Database IDs

• CAS Number: 69491-59-4
• MDL Number: MFCD06802522
• PubChem SID: 162088829
• PubChem CID: 7162049

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8581049
• LogD (pH = 7.4): 0.8679084
• Log P: 0.86803484
• Molar Refractivity: 52.5589 cm^3
• Polarizability: 20.680386 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%