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

• ChemBase ID: 158336
• Molecular Formular: C11H21N5S
• Molecular Mass: 255.38294
• Monoisotopic Mass: 255.1517667
• SMILES: CCSc1nc(nc(n1)NC(C)C)NC(C)C
• Canonical SMILES: CCSc1nc(NC(C)C)nc(n1)NC(C)C
• InChI: InChI=1S/C11H21N5S/c1-6-17-11-15-9(12-7(2)3)14-10(16-11)13-8(4)5/h7-8H,6H2,1-5H3,(H2,12,13,14,15,16)
• InChIKey: NPWMZOGDXOFZIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(ethylsulfanyl)-2-N,4-N-bis(propan-2-yl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: dipropetryne
• Synonyms: Dipropetryn; 异丙净

Database IDs

• CAS Number: 4147-51-7
• EC Number: 223-973-5
• MDL Number: MFCD00055515
• Beilstein Number: 614796
• PubChem SID: 162252472; 24868938; 24899224
• PubChem CID: 20105

CALCULATED PROPERTIES

• Acid pKa: 14.45824
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8762817
• LogD (pH = 7.4): 3.2576706
• Log P: 3.2656593
• Molar Refractivity: 78.6387 cm^3
• Polarizability: 27.738543 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: XY4100000
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 51/53
• Safety Statements: 60
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Empirical Formula (Hill Notation): C11H21N5S

DETAILS

Sigma Aldrich - 45459

Legal Information
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