4-(ethylamino)-6-[(propan-2-yl)amino]-1,3,5-triazin-2-ol

• ChemBase ID: 158426
• Molecular Formular: C8H15N5O
• Molecular Mass: 197.2376
• Monoisotopic Mass: 197.12766013
• SMILES: CCNc1nc(nc(n1)O)NC(C)C
• Canonical SMILES: CCNc1nc(NC(C)C)nc(n1)O
• InChI: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)
• InChIKey: NFMIMWNQWAWNDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(ethylamino)-6-[(propan-2-yl)amino]-1,3,5-triazin-2-ol
• IUPAC Traditional name: 2-hydroxyatrazine
• Synonyms: 4-(Ethylamino)-6-[(1-methylethyl)amino]-1,3,5-triazin-2(1H)-one; 4-(Ethylamino)-6-(isopropylamino)-s-triazin-2-ol; 2-Hydroxy-4-ethylamino-6-isopropylamino-s-triazine; 2-Oxy-4-(ethylamino)-6-(isopropylamino)-s-triazine; Atrazine Hydroxy; G 34048; Hydroxyatrazine; N-Ethyl-6-hydroxy-N'-(1-methylethyl)-1,3,5-triazine-2,4-diamine; Hydroxy Atrazine; 2-Hydroxyatrazine; Atrazine-2-hydroxy; 2-羟基莠去津; 2-羟基阿特拉津

Database IDs

• CAS Number: 2163-68-0
• MDL Number: MFCD00078693
• Beilstein Number: 5870987
• PubChem SID: 162252562; 24862641; 24897385
• PubChem CID: 16553

CALCULATED PROPERTIES

• Acid pKa: 14.155092
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.6629558
• LogD (pH = 7.4): 1.6642553
• Log P: 1.664272
• Molar Refractivity: 58.6441 cm^3
• Polarizability: 19.794643 Å^3
• Polar Surface Area: 82.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: XZ3018855
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 50 mg
• Empirical Formula (Hill Notation): C8H15N5O

DETAILS

Sigma Aldrich - 36631

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - H828600

Hydroxy Atrazine is a major metabolite of Atrazine (A794600).

REFERENCES

• Thurman, E., et al.: Environ. Sci. Technol., 26, 2440 (1992)
• Evgenidou, E., et al.: J. Agric. Food Chem., 50, 6423 (1992)
• Namiesnik, J., et al.: Anal. Bioanal. Chem., 381, 279 (1992)
• Hultgren, S., et al.: Anal. Bioanal. Chem., 393, 929 (1992)