N-{2,2,2-trichloro-1-[4-(2,2,2-trichloro-1-formamidoethyl)piperazin-1-yl]ethyl}formamide

• ChemBase ID: 158017
• Molecular Formular: C10H14Cl6N4O2
• Molecular Mass: 434.96176
• Monoisotopic Mass: 431.92479179
• SMILES: C1CN(CCN1C(C(Cl)(Cl)Cl)NC=O)C(C(Cl)(Cl)Cl)NC=O
• Canonical SMILES: O=CNC(C(Cl)(Cl)Cl)N1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O
• InChI: InChI=1S/C10H14Cl6N4O2/c11-9(12,13)7(17-5-21)19-1-2-20(4-3-19)8(18-6-22)10(14,15)16/h5-8H,1-4H2,(H,17,21)(H,18,22)
• InChIKey: RROQIUMZODEXOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2,2,2-trichloro-1-[4-(2,2,2-trichloro-1-formamidoethyl)piperazin-1-yl]ethyl}formamide
• IUPAC Traditional name: triforine
• Synonyms: Triforin; 嗪氨灵

Database IDs

• CAS Number: 26644-46-2
• EC Number: 247-872-0
• MDL Number: MFCD00055521
• Beilstein Number: 626358
• PubChem SID: 24869269; 162252153; 24899132
• PubChem CID: 33565

CALCULATED PROPERTIES

• Acid pKa: 7.742605
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.783484
• LogD (pH = 7.4): 1.6275631
• Log P: 1.7856854
• Molar Refractivity: 91.2286 cm^3
• Polarizability: 35.47724 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: TK9200000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 20
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H332
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Empirical Formula (Hill Notation): C10H14Cl6N4O2

DETAILS

Sigma Aldrich - 45701

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH