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

• ChemBase ID: 275282
• Molecular Formular: C11H11N3
• Molecular Mass: 185.22514
• Monoisotopic Mass: 185.09529737
• SMILES: c1(nc(ccn1)C)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)c1nccc(n1)C
• InChI: InChI=1S/C11H11N3/c1-8-5-6-13-11(14-8)9-3-2-4-10(12)7-9/h2-7H,12H2,1H3
• InChIKey: BBFSXYFGHMYGKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylpyrimidin-2-yl)aniline
• IUPAC Traditional name: 3-(4-methylpyrimidin-2-yl)aniline
• Synonyms: 3-(4-methylpyrimidin-2-yl)aniline

Database IDs

• MDL Number: MFCD18330638
• PubChem SID: 164331192
• PubChem CID: 54593617

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8138876
• LogD (pH = 7.4): 1.8180243
• Log P: 1.8180772
• Molar Refractivity: 67.4253 cm^3
• Polarizability: 21.740316 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 1.301

Product Information

• Purity: 95%