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

• ChemBase ID: 11089
• Molecular Formular: C13H14ClN3O2
• Molecular Mass: 279.72216
• Monoisotopic Mass: 279.07745438
• SMILES: c1(nc(cc(n1)C)C)Nc1ccccc1C(=O)O.Cl
• Canonical SMILES: Cc1cc(C)nc(n1)Nc1ccccc1C(=O)O.Cl
• InChI: InChI=1S/C13H13N3O2.ClH/c1-8-7-9(2)15-13(14-8)16-11-6-4-3-5-10(11)12(17)18;/h3-7H,1-2H3,(H,17,18)(H,14,15,16);1H
• InChIKey: WQIOAPKXBQORCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid hydrochloride
• IUPAC Traditional name: 2-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid hydrochloride
• Synonyms: 2-(4,6-Dimethyl-pyrimidin-2-ylamino)-benzoic acid hydrochloride

Database IDs

• CAS Number: 18159-99-4
• MDL Number: MFCD06800639
• PubChem SID: 160974396
• PubChem CID: 45074749

CALCULATED PROPERTIES

• Acid pKa: 3.3115492
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3803116
• LogD (pH = 7.4): 0.011752669
• Log P: 2.497733
• Molar Refractivity: 67.5937 cm^3
• Polarizability: 25.135162 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false