2-N-tert-butyl-4-N-ethyl-6-methoxy-1,3,5-triazine-2,4-diamine

• ChemBase ID: 157078
• Molecular Formular: C10H19N5O
• Molecular Mass: 225.29076
• Monoisotopic Mass: 225.15896025
• SMILES: CCNc1nc(nc(n1)OC)NC(C)(C)C
• Canonical SMILES: CCNc1nc(OC)nc(n1)NC(C)(C)C
• InChI: InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
• InChIKey: BCQMBFHBDZVHKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-tert-butyl-4-N-ethyl-6-methoxy-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: terbumeton
• Synonyms: Terbumeton; 特丁通

Database IDs

• CAS Number: 33693-04-8
• EC Number: 251-637-8
• MDL Number: MFCD00055297
• Beilstein Number: 520400
• PubChem SID: 24869231; 162251215
• PubChem CID: 36584

CALCULATED PROPERTIES

• Acid pKa: 14.128012
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9790438
• LogD (pH = 7.4): 2.0891368
• Log P: 2.0907426
• Molar Refractivity: 67.7646 cm^3
• Polarizability: 23.526125 Å^3
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: XY5020000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C10H19N5O

DETAILS

Sigma Aldrich - 31527

Legal Information
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