6-chloro-2-N,4-N-bis(2H5)ethyl-1,3,5-triazine-2,4-diamine

• ChemBase ID: 157398
• Molecular Formular: C7H12ClN5
• Molecular Mass: 201.65668
• Monoisotopic Mass: 201.07812309
• SMILES: CCNc1nc(nc(n1)Cl)NCC
• Canonical SMILES: CCNc1nc(NCC)nc(n1)Cl
• InChI: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)
• InChIKey: ODCWYMIRDDJXKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-N,4-N-bis(^2H₅)ethyl-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 6-chloro-2-N,4-N-bis(^2H₅)ethyl-1,3,5-triazine-2,4-diamine
• Synonyms: 2,4-Bis(pentadeuteroethylamino)-6-chloro-1,3,5-triazine; Simazine-d10; 2,4-双(五氘代乙氨基)-6-氯-1,3,5-三嗪; 西玛嗪-d10

Database IDs

• CAS Number: 220621-39-6
• MDL Number: MFCD01632307
• PubChem SID: 24860826; 162251535
• PubChem CID: 16212202

CALCULATED PROPERTIES

• Acid pKa: 14.746657
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7787095
• LogD (pH = 7.4): 1.7809973
• Log P: 1.7810266
• Molar Refractivity: 57.797 cm^3
• Polarizability: 19.368366 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+10

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 40-50/53
• Safety Statements: 36/37-46-60-61
• GHS Pictograms: GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H351-H410
• GHS Precautionary statements: P273-P281-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C7H2D10ClN5

DETAILS

Sigma Aldrich - 34054

Legal Information
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