4-(4-nitrophenyl)pyrimidin-2-amine

• ChemBase ID: 41974
• Molecular Formular: C10H8N4O2
• Molecular Mass: 216.19612
• Monoisotopic Mass: 216.06472552
• SMILES: c1c(ccc(c1)c1nc(ncc1)N)[N+](=O)[O-]
• Canonical SMILES: Nc1nccc(n1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H8N4O2/c11-10-12-6-5-9(13-10)7-1-3-8(4-2-7)14(15)16/h1-6H,(H2,11,12,13)
• InChIKey: CEFMGOCCUMHYKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-nitrophenyl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(4-nitrophenyl)pyrimidin-2-amine
• Synonyms: 4-(4-Nitrophenyl)-2-pyrimidinamine; 4-(4-Nitrophenyl)-2-pyrimidinamine 95%; 4-(4-nitrophenyl)pyrimidin-2-amine

Database IDs

• CAS Number: 99361-84-9
• MDL Number: MFCD01940444
• PubChem SID: 162046737
• PubChem CID: 2824420

CALCULATED PROPERTIES

• Acid pKa: 16.528996
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8608382
• LogD (pH = 7.4): 1.8725045
• Log P: 1.8726554
• Molar Refractivity: 59.4576 cm^3
• Polarizability: 22.486832 Å^3
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173 °C; 171-173°C; 217 - 219°C
• Hydrophobicity(logP): 1.537

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%; 95%