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

• ChemBase ID: 10172
• Molecular Formular: C14H15N3O2
• Molecular Mass: 257.2878
• Monoisotopic Mass: 257.11642674
• SMILES: c1c(nc(nc1C)N(C)c1cc(ccc1)C(=O)O)C
• Canonical SMILES: Cc1cc(C)nc(n1)N(c1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C14H15N3O2/c1-9-7-10(2)16-14(15-9)17(3)12-6-4-5-11(8-12)13(18)19/h4-8H,1-3H3,(H,18,19)
• InChIKey: RBXVYGAOARRNSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4,6-dimethylpyrimidin-2-yl)(methyl)amino]benzoic acid
• IUPAC Traditional name: 3-[(4,6-dimethylpyrimidin-2-yl)(methyl)amino]benzoic acid
• Synonyms: 2-[(3-Carboxyphenyl)(methyl)amino]-4,6-dimethylpyrimidine; 3-[(4,6-Dimethylpyrimidin-2-yl)(methyl)amino]benzoic acid; N-(4,6-Dimethylpyrimidin-2-yl)-N-methyl-3-amino-benzoic acid

Database IDs

• CAS Number: 387350-52-9
• MDL Number: MFCD00203266
• PubChem SID: 160973479
• PubChem CID: 2736305

CALCULATED PROPERTIES

• Acid pKa: 4.7816358
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4699596
• LogD (pH = 7.4): -0.29893786
• Log P: 2.0306153
• Molar Refractivity: 72.4904 cm^3
• Polarizability: 26.969168 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-170°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false