3-{[(4,6-dimethylpyrimidin-2-yl)amino]methyl}benzoic acid

• ChemBase ID: 247035
• Molecular Formular: C14H15N3O2
• Molecular Mass: 257.2878
• Monoisotopic Mass: 257.11642674
• SMILES: c1(nc(cc(n1)C)C)NCc1cc(C(=O)O)ccc1
• Canonical SMILES: Cc1cc(C)nc(n1)NCc1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H15N3O2/c1-9-6-10(2)17-14(16-9)15-8-11-4-3-5-12(7-11)13(18)19/h3-7H,8H2,1-2H3,(H,18,19)(H,15,16,17)
• InChIKey: AVNDYXRFXCXICQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4,6-dimethylpyrimidin-2-yl)amino]methyl}benzoic acid
• IUPAC Traditional name: 3-{[(4,6-dimethylpyrimidin-2-yl)amino]methyl}benzoic acid
• Synonyms: 3-{[(4,6-dimethylpyrimidin-2-yl)amino]methyl}benzoic acid

Database IDs

• MDL Number: MFCD13166810
• PubChem SID: 164302945
• PubChem CID: 60893531

CALCULATED PROPERTIES

• Acid pKa: 3.9984574
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.24510126
• LogD (pH = 7.4): -1.2754096
• Log P: 0.49608898
• Molar Refractivity: 73.9139 cm^3
• Polarizability: 26.970182 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 2.688

Product Information

• Purity: 95%