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

• ChemBase ID: 158302
• Molecular Formular: C10H19N5O
• Molecular Mass: 225.29076
• Monoisotopic Mass: 225.15896025
• SMILES: CCC(C)Nc1nc(nc(n1)OC)NCC
• Canonical SMILES: CCNc1nc(NC(CC)C)nc(n1)OC
• InChI: InChI=1S/C10H19N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15)
• InChIKey: ZJMZZNVGNSWOOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-(butan-2-yl)-4-N-ethyl-6-methoxy-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: secbumeton
• Synonyms: Secbumeton; 仲丁通

Database IDs

• CAS Number: 26259-45-0
• EC Number: 247-554-1
• MDL Number: MFCD00078683
• Beilstein Number: 8981797
• PubChem SID: 24869203; 162252438
• PubChem CID: 33443

CALCULATED PROPERTIES

• Acid pKa: 14.358419
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.215508
• LogD (pH = 7.4): 2.3309925
• Log P: 2.3326883
• Molar Refractivity: 67.6504 cm^3
• Polarizability: 23.52616 Å^3
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: XY4980000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-36-50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319-H410
• GHS Precautionary statements: P273-P305 + P351 + P338-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

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

DETAILS

Sigma Aldrich - 45658

Legal Information
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