2-phenylpyrimidin-5-amine

• ChemBase ID: 114855
• Molecular Formular: C10H9N3
• Molecular Mass: 171.19856
• Monoisotopic Mass: 171.0796473
• SMILES: c1(ncc(cn1)N)c1ccccc1
• Canonical SMILES: Nc1cnc(nc1)c1ccccc1
• InChI: InChI=1S/C10H9N3/c11-9-6-12-10(13-7-9)8-4-2-1-3-5-8/h1-7H,11H2
• InChIKey: YUPYDSQWLFBBJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylpyrimidin-5-amine
• IUPAC Traditional name: 2-phenylpyrimidin-5-amine
• Synonyms: 2-Phenyl-pyrimidin-5-ylamine; 2-phenylpyrimidin-5-amine

Database IDs

• CAS Number: 59808-52-5
• MDL Number: MFCD00520252
• PubChem SID: 162100024
• PubChem CID: 786565

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6172523
• LogD (pH = 7.4): 1.6173482
• Log P: 1.6173494
• Molar Refractivity: 62.8338 cm^3
• Polarizability: 19.971601 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Partition Coefficient: 0.85
• Hydrophobicity(logP): 1.774

Product Information

• Purity: 95%; 95+%