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

• ChemBase ID: 129120
• Molecular Formular: C10H19N5O
• Molecular Mass: 225.29076
• Monoisotopic Mass: 225.15896025
• SMILES: CC(C)Nc1nc(nc(n1)OC)NC(C)C
• Canonical SMILES: COc1nc(NC(C)C)nc(n1)NC(C)C
• InChI: InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)
• InChIKey: ISEUFVQQFVOBCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2-N,4-N-bis(propan-2-yl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: prometon
• Synonyms: Prometon; 2,4-Bis-(isopropylamino)-6-methoxy-1,3,5-triazine; Prometon; 2,4-双-(异丙基氨基)-6-甲氧基-1,3,5-三嗪; 扑灭通

Database IDs

• CAS Number: 1610-18-0
• EC Number: 216-548-0
• MDL Number: MFCD00047343
• Beilstein Number: 613574
• PubChem SID: 24872610; 24869164; 162223419; 24899210
• PubChem CID: 4928
• KEGG ID: C14186
• Wikipedia Title: Prometon

CALCULATED PROPERTIES

• Acid pKa: 14.271979
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.1156776
• LogD (pH = 7.4): 2.2251456
• Log P: 2.226741
• Molar Refractivity: 67.5452 cm^3
• Polarizability: 23.526121 Å^3
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: XY4200000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg; ampule of 250 mg
• Empirical Formula (Hill Notation): C10H19N5O

DETAILS

Sigma Aldrich - 45635

General description
Standard for Supelco MIP SPE cartridges. For more information request Supelco Literature T407075, T706023
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH