3-(4,6-diamino-2,2-dimethyl-1,2-dihydro-1,3,5-triazin-1-yl)benzoic acid hydrochloride

• ChemBase ID: 23970
• Molecular Formular: C12H16ClN5O2
• Molecular Mass: 297.74074
• Monoisotopic Mass: 297.09925246
• SMILES: c1(N2C(N=C(N=C2N)N)(C)C)cc(ccc1)C(=O)O.Cl
• Canonical SMILES: NC1=NC(N(C(=N1)N)c1cccc(c1)C(=O)O)(C)C.Cl
• InChI: InChI=1S/C12H15N5O2.ClH/c1-12(2)16-10(13)15-11(14)17(12)8-5-3-4-7(6-8)9(18)19;/h3-6H,1-2H3,(H,18,19)(H4,13,14,15,16);1H
• InChIKey: NTXUKKOGKLAANO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,6-diamino-2,2-dimethyl-1,2-dihydro-1,3,5-triazin-1-yl)benzoic acid hydrochloride
• IUPAC Traditional name: 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoic acid hydrochloride
• Synonyms: 3-(4,6-Diamino-2,2-dimethyl-2H-[1,3,5]triazin-1-yl)-benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD00718799
• PubChem SID: 160987277
• PubChem CID: 2850642

CALCULATED PROPERTIES

• Acid pKa: 4.276504
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.1577818
• LogD (pH = 7.4): -0.640807
• Log P: -0.62787384
• Molar Refractivity: 71.291 cm^3
• Polarizability: 26.043198 Å^3
• Polar Surface Area: 117.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false