3-(pyrimidin-2-yl)aniline

• ChemBase ID: 75930
• Molecular Formular: C10H9N3
• Molecular Mass: 171.19856
• Monoisotopic Mass: 171.0796473
• SMILES: n1c(nccc1)c1cccc(c1)N
• Canonical SMILES: Nc1cccc(c1)c1ncccn1
• InChI: InChI=1S/C10H9N3/c11-9-4-1-3-8(7-9)10-12-5-2-6-13-10/h1-7H,11H2
• InChIKey: GOCBKTKLGFLECW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrimidin-2-yl)aniline
• IUPAC Traditional name: 3-(pyrimidin-2-yl)aniline
• Synonyms: 3-pyrimidin-2-ylaniline; 3-(pyrimidin-2-yl)aniline; 2-(3-Aminophenyl)pyrimidine; 2-(3-Aminophenyl)-1,3-diazine; 3-(Pyrimidin-2-yl)aniline 97%

Database IDs

• CAS Number: 69491-56-1
• MDL Number: MFCD09702385
• PubChem SID: 162040848
• PubChem CID: 12456169

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6139579
• LogD (pH = 7.4): 1.6173066
• Log P: 1.6173494
• Molar Refractivity: 62.8338 cm^3
• Polarizability: 19.975254 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-102°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Light Sensitive/Keep Cold

Product Information

• Purity: 97%; 98%