3-[2-(dimethylamino)pyrimidin-4-yl]benzoic acid

• ChemBase ID: 53222
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: c1cc(nc(n1)N(C)C)c1cccc(c1)C(=O)O
• Canonical SMILES: CN(c1nccc(n1)c1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C13H13N3O2/c1-16(2)13-14-7-6-11(15-13)9-4-3-5-10(8-9)12(17)18/h3-8H,1-2H3,(H,17,18)
• InChIKey: AWTFZWNIBPYPIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(dimethylamino)pyrimidin-4-yl]benzoic acid
• IUPAC Traditional name: 3-[2-(dimethylamino)pyrimidin-4-yl]benzoic acid
• Synonyms: 3-(2-(Dimethylamino)pyrimidin-4-yl)benzoic acid

Database IDs

• CAS Number: 1083401-18-6
• MDL Number: MFCD14585045
• PubChem SID: 162057985
• PubChem CID: 46835757

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.65417105
• Log P: 2.0247216
• Molar Refractivity: 69.1173 cm^3
• Polarizability: 26.630556 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.16423
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.97255665

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%