3-cyclohexyl-6-(dimethylamino)-1-methyl-1,2,3,4-tetrahydro-1,3,5-triazine-2,4-dione

• ChemBase ID: 127697
• Molecular Formular: C12H20N4O2
• Molecular Mass: 252.3128
• Monoisotopic Mass: 252.1586259
• SMILES: O=c1n(C2CCCCC2)c(=O)n(c(n1)N(C)C)C
• Canonical SMILES: O=c1nc(N(C)C)n(c(=O)n1C1CCCCC1)C
• InChI: InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3
• InChIKey: CAWXEEYDBZRFPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-6-(dimethylamino)-1-methyl-1,2,3,4-tetrahydro-1,3,5-triazine-2,4-dione
• IUPAC Traditional name: hexazinone
• Synonyms: Hexazinone; Velpar; Hexazinone; Hexazinone; 环嗪酮

Database IDs

• CAS Number: 51235-04-2
• EC Number: 257-074-4
• MDL Number: MFCD00055526
• Beilstein Number: 618801
• PubChem SID: 162222015
• PubChem CID: 39965
• Chemspider ID: 36542
• KEGG ID: C10926
• Wikipedia Title: Hexazinone

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3691201
• LogD (pH = 7.4): 1.3691213
• Log P: 1.3691213
• Molar Refractivity: 67.5839 cm^3
• Polarizability: 25.706768 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Soluble in water
• Apperance: White crystalline solid
• Melting Point: 116 °C

Safety Information

• RTECS: XY7850000
• 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; R
• 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, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C12H20N4O2

DETAILS

Sigma Aldrich - 36129

Legal Information
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