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

• ChemBase ID: 15205
• Molecular Formular: C12H15N5O2
• Molecular Mass: 261.2798
• Monoisotopic Mass: 261.12257475
• SMILES: N1(c2ccc(cc2)C(=O)O)C(N=C(N=C1N)N)(C)C
• Canonical SMILES: NC1=NC(N(C(=N1)N)c1ccc(cc1)C(=O)O)(C)C
• InChI: InChI=1S/C12H15N5O2/c1-12(2)16-10(13)15-11(14)17(12)8-5-3-7(4-6-8)9(18)19/h3-6H,1-2H3,(H,18,19)(H4,13,14,15,16)
• InChIKey: QKMLSYAKMRHXSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00722532
• PubChem SID: 160978512
• PubChem CID: 407230

CALCULATED PROPERTIES

• Acid pKa: 4.1992455
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.5942108
• LogD (pH = 7.4): -0.6382908
• Log P: -0.5836258
• Molar Refractivity: 71.291 cm^3
• Polarizability: 26.042677 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