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

• ChemBase ID: 15206
• Molecular Formular: C12H15N5O2
• Molecular Mass: 261.2798
• Monoisotopic Mass: 261.12257475
• SMILES: c1(N2C(N=C(N=C2N)N)(C)C)cc(ccc1)C(=O)O
• Canonical SMILES: NC1=NC(N(C(=N1)N)c1cccc(c1)C(=O)O)(C)C
• InChI: InChI=1S/C12H15N5O2/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)
• InChIKey: RAMOOOOPHVOJPO-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
• IUPAC Traditional name: 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoic acid
• Synonyms: 3-(4,6-Diamino-2,2-dimethyl-2H-[1,3,5]triazin-1-yl)-benzoic acid

Database IDs

• MDL Number: MFCD01170820
• PubChem SID: 160978513
• PubChem CID: 427303

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