[({bis[(propan-2-yl)amino]phosphoryl}oxy)[(propan-2-yl)amino]phosphoryl](propan-2-yl)amine

• ChemBase ID: 155517
• Molecular Formular: C12H32N4O3P2
• Molecular Mass: 342.355002
• Monoisotopic Mass: 342.19496416
• SMILES: CC(C)NP(=O)(NC(C)C)OP(=O)(NC(C)C)NC(C)C
• Canonical SMILES: CC(NP(=O)(OP(=O)(NC(C)C)NC(C)C)NC(C)C)C
• InChI: InChI=1S/C12H32N4O3P2/c1-9(2)13-20(17,14-10(3)4)19-21(18,15-11(5)6)16-12(7)8/h9-12H,1-8H3,(H2,13,14,17)(H2,15,16,18)
• InChIKey: IOIMDJXKIMCMIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [({bis[(propan-2-yl)amino]phosphoryl}oxy)[(propan-2-yl)amino]phosphoryl](propan-2-yl)amine
• IUPAC Traditional name: [(diisopropylaminophosphoryl)oxy(isopropylamino)phosphoryl](isopropyl)amine
• Synonyms: Tetra(monoisopropyl)pyrophosphortetramide; iso-OMPA; Tetraisopropyl pyrophosphoramide

Database IDs

• CAS Number: 513-00-8
• EC Number: 208-149-5
• MDL Number: MFCD00048272
• PubChem SID: 162249655; 24278724
• PubChem CID: 5420

CALCULATED PROPERTIES

• Acid pKa: 15.135861
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.24682645
• LogD (pH = 7.4): 0.24683003
• Log P: 0.24683009
• Molar Refractivity: 87.9228 cm^3
• Polarizability: 35.462574 Å^3
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 26/27/28
• Safety Statements: 22-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330
• GHS Precautionary statements: P260-P264-P280-P284-P302 + P350-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 1
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: human ... ACHE(43), BCHE(590)

Product Information

• Empirical Formula (Hill Notation): C12H32N4O3P2

DETAILS

Sigma Aldrich - T1505

Biochem/physiol Actions
Selective inhibitor of butyrylcholinesterase
Warning
WARNING: Extremely hazardous! Be aware of the risk and familiar with safety procedures before you use this product.