2-N-ethyl-6-methoxy-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine

• ChemBase ID: 157051
• Molecular Formular: C9H17N5O
• Molecular Mass: 211.26418
• Monoisotopic Mass: 211.14331019
• SMILES: CCNc1nc(nc(n1)OC)NC(C)C
• Canonical SMILES: CCNc1nc(NC(C)C)nc(n1)OC
• InChI: InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)
• InChIKey: PXWUKZGIHQRDHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-ethyl-6-methoxy-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: primatol
• Synonyms: Atrazine-methoxy; Atraton; 阿特拉通; 莠去通

Database IDs

• CAS Number: 1610-17-9
• EC Number: 216-547-5
• MDL Number: MFCD00078647
• Beilstein Number: 613098
• PubChem SID: 24899218; 162251188; 24862639
• PubChem CID: 15359

CALCULATED PROPERTIES

• Acid pKa: 14.437169
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6923786
• LogD (pH = 7.4): 1.80846
• Log P: 1.810166
• Molar Refractivity: 63.1264 cm^3
• Polarizability: 21.69377 Å^3
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: XY8750000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 22-24/25
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 500 mg
• Empirical Formula (Hill Notation): C9H17N5O

DETAILS

Sigma Aldrich - 31206

Legal Information
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