4-(4-methylphenyl)pyrimidin-2-amine

• ChemBase ID: 92009
• Molecular Formular: C11H11N3
• Molecular Mass: 185.22514
• Monoisotopic Mass: 185.09529737
• SMILES: n1ccc(nc1N)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1ccnc(n1)N
• InChI: InChI=1S/C11H11N3/c1-8-2-4-9(5-3-8)10-6-7-13-11(12)14-10/h2-7H,1H3,(H2,12,13,14)
• InChIKey: SEAVIOKUWQLSPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylphenyl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(4-methylphenyl)pyrimidin-2-amine
• Synonyms: 4-(4-Methylphenyl)pyrimidin-2-amine; 2-Amino-4-(4-methylphenyl)pyrimidine; 4-(p-Tolyl)-2-pyrimidinamine; 2-Amino-4-(p-tolyl)pyrimidine; 2-Amino-4-(4-methylphenyl)pyrimidine; 2-氨基-4-p-甲苯嘧啶

Database IDs

• CAS Number: 263276-44-4
• MDL Number: MFCD00665911
• PubChem SID: 162078707
• PubChem CID: 2735370

CALCULATED PROPERTIES

• Acid pKa: 16.544804
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4253504
• LogD (pH = 7.4): 2.4458249
• Log P: 2.4460926
• Molar Refractivity: 57.1741 cm^3
• Polarizability: 22.441874 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%