2-N-cyclopropyl-4-N-[2-(2H3)methyl(2H6)propan-2-yl]-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine

• ChemBase ID: 171743
• Molecular Formular: C11H19N5S
• Molecular Mass: 253.36706
• Monoisotopic Mass: 253.13611663
• SMILES: c1(nc(nc(n1)NC1CC1)SC)NC(C)(C)C
• Canonical SMILES: CSc1nc(NC2CC2)nc(n1)NC(C)(C)C
• InChI: InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)
• InChIKey: HDHLIWCXDDZUFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-cyclopropyl-4-N-[2-(^2H₃)methyl(^2H₆)propan-2-yl]-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 2-N-cyclopropyl-4-N-[2-(^2H₃)methyl(^2H₆)propan-2-yl]-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine
• Synonyms: N-Cyclopropyl-N’-(1,1-dimethylethyl-d9)-6-(methylthio)-1,3,5-triazine-2,4-diamine; 2-(tert-Butylamino-d9)-4-(cyclopropylamino)-6-(methylthio)-s-triazine; 2-(Methylthio)-4-(tert-butylamino-d9)-6-(cyclopropylamino)-s-triazine; Cybutrin-d9; Cybutryne-d9; Irgaguard A 2000-d9; Irgaguard D 1071-d9; Irgarol 1051-d9; Irgarol 1071-d9; Microban Additive IA 1-d9; Nuocide 1051-d9; Irgarol-d9

Database IDs

• PubChem SID: 164227653
• PubChem CID: 45039592

CALCULATED PROPERTIES

• Acid pKa: 14.132777
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5907629
• LogD (pH = 7.4): 2.9772336
• Log P: 2.9853876
• Molar Refractivity: 76.5229 cm^3
• Polarizability: 27.014732 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethyl Sulfoxide; Methanol
• Apperance: White Solid
• Melting Point: 124-126°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - I764102

Labelled Irgarol (I764100). Irgarol is a highly specific and effective inhibitor of photosynthesis. This makes it ideal, combined with its very low water solubility, for use in long-life antifouling coatings for marine applications to prevent the growth o

REFERENCES

• Okamura, H., et al.: J. Environ. Sci. Health, B34, 225 (1999)
• Comber, S., et al.: Sci. Total Environ., 286, 61 (1999)
• Gatidou, G, et al.: Environ. Int., 33, 70 (1999)