3-(2-methylpyrimidin-4-yl)aniline

• ChemBase ID: 91998
• Molecular Formular: C11H11N3
• Molecular Mass: 185.22514
• Monoisotopic Mass: 185.09529737
• SMILES: n1ccc(nc1C)c1cc(ccc1)N
• Canonical SMILES: Nc1cccc(c1)c1ccnc(n1)C
• InChI: InChI=1S/C11H11N3/c1-8-13-6-5-11(14-8)9-3-2-4-10(12)7-9/h2-7H,12H2,1H3
• InChIKey: DMWKPJRZFGLSAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpyrimidin-4-yl)aniline
• IUPAC Traditional name: 3-(2-methylpyrimidin-4-yl)aniline
• Synonyms: 4-(3-Aminophenyl)-2-methylpyrimidine; 3-(2-Methylpyrimidin-4-yl)aniline; 3-(2-Methylpyrimidin-4-yl)benzenamine

Database IDs

• CAS Number: 175201-90-8
• MDL Number: MFCD00067950
• PubChem SID: 162078696
• PubChem CID: 2735397

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8091489
• LogD (pH = 7.4): 1.817964
• Log P: 1.8180772
• Molar Refractivity: 56.8113 cm^3
• Polarizability: 22.444563 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C; 107-110°C
• Hydrophobicity(logP): 1.301

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%; 97%