N-phenylpyrimidin-2-amine

• ChemBase ID: 64322
• Molecular Formular: C10H9N3
• Molecular Mass: 171.19856
• Monoisotopic Mass: 171.0796473
• SMILES: c1(ncccn1)Nc1ccccc1
• Canonical SMILES: c1ccc(cc1)Nc1ncccn1
• InChI: InChI=1S/C10H9N3/c1-2-5-9(6-3-1)13-10-11-7-4-8-12-10/h1-8H,(H,11,12,13)
• InChIKey: XGXNTJHZPBRBHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenylpyrimidin-2-amine
• IUPAC Traditional name: N-phenylpyrimidin-2-amine
• Synonyms: N-phenylpyrimidin-2-amine; 2-(N-Anilino)pyrimidine

Database IDs

• CAS Number: 57356-49-7
• MDL Number: MFCD01646270
• PubChem SID: 162030061
• PubChem CID: 11643997

CALCULATED PROPERTIES

• Acid pKa: 13.40226
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1682384
• LogD (pH = 7.4): 2.1684442
• Log P: 2.1684473
• Molar Refractivity: 51.1545 cm^3
• Polarizability: 19.27326 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 2.478

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%