Product Name

  • Name

    IT 066

  • EINECS
  • CAS No. 126463-66-9
  • Density g/cm3
  • Solubility
  • Melting Point
  • Formula C19H24 N4 O3 . Cl H
  • Boiling Point 531.3°Cat760mmHg
  • Molecular Weight 392.93
  • Flash Point 275.1°C
  • Transport Information
  • Appearance
  • Safety A poison by intravenous route. Moderately toxic by ingestion. Experimental reproductive effects. When heated to decomposition it emits toxic vapors of NOx, HCl, and Cl−.
  • Risk Codes
  • Molecular Structure Molecular Structure of 126463-66-9 (IT 066)
  • Hazard Symbols Moderately toxic by ingestion. A reproductive hazard.
  • Synonyms 3-Cyclobutene-1,2-dione,3-amino-4-[[4-[[4-(1-piperidinylmethyl)-2-pyridinyl]oxy]-2-butenyl]amino]-,monohydrochloride, (Z)-; IT 066; Pibutidine hydrochloride
  • PSA 97.55000
  • LogP 2.74530

Pibutidine hydrochloride Chemical Properties

IUPAC Name: 3-amino-4-[[(Z)-4-[4-(piperidin-1-ylmethyl)pyridin-2-yl]oxybut-2-enyl]amino]cyclobut-3-ene-1,2-dione hydrochloride 
Empirical Formula: C19H25ClN4O3
Molecular Weight: 392.8798g/mol
H-Bond Donor: 3
H-Bond Acceptor: 7
Rotatable Bond Count: 8
Tautomer Count: 8
Exact Mass: 392.161518
MonoIsotopic Mass: 392.161518
Topological Polar Surface Area: 97.6
Heavy Atom Count: 27
Formal Charge: 0
Complexity: 581
Flash Point: 275.1 °C
Enthalpy of Vaporization: 80.67 kJ/mol
Boiling Point: 531.3 °C at 760 mmHg
Vapour Pressure: 2.28E-11 mmHg at 25°C
Canonical SMILES: C1CCN(CC1)CC2=CC(=NC=C2)OCC=CCNC3=C(C(=O)C3=O)N.Cl
Isomeric SMILES: C1CCN(CC1)CC2=CC(=NC=C2)OC/C=C\CNC3=C(C(=O)C3=O)N.Cl
InChI: InChI=1S/C19H24N4O3.ClH/c20-16-17(19(25)18(16)24)22-7-2-5-11-26-15-12-14(6-8-21-15)13-23-9-3-1-4-10-23;/h2,5-6,8,12,22H,1,3-4,7,9-11,13,20H2;1H/b5-2-;
InChIKey: ODBOENMSSFCACZ-PVOKDAACSA-N
Structure of Pibutidine hydrochloride (CAS NO.126463-66-9):
 

Pibutidine hydrochloride Toxicity Data With Reference

1.    

orl-rat LDLo:5 g/kg

     YACHDS    Yakuri to Chiryo. Pharmacology and Therapeutics. 27 (1999),315.
2.    

ivn-rat LD50:17,500 µg/kg

     YACHDS    Yakuri to Chiryo. Pharmacology and Therapeutics. 27 (1999),315.
3.    

orl-mus LDLo:5 g/kg

     YACHDS    Yakuri to Chiryo. Pharmacology and Therapeutics. 27 (1999),315.
4.    

ivn-mus LD50:17,500 µg/kg

     YACHDS    Yakuri to Chiryo. Pharmacology and Therapeutics. 27 (1999),315.
5.    

orl-dog LD50:>2 g/kg

     YACHDS    Yakuri to Chiryo. Pharmacology and Therapeutics. 27 (1999),331.

Pibutidine hydrochloride Safety Profile

A poison by intravenous route. Moderately toxic by ingestion. Experimental reproductive effects. When heated to decomposition it emits toxic vapors of NOx, HCl, and Cl−.

Pibutidine hydrochloride Specification

  Pibutidine hydrochloride , its cas register number is126463-66-9. It also can be called 3-Amino-4-(4-(4-(1-piperidinomethyl)-2-pyridyloxy)-2-butenylamino)-3-cyclobutene-1,2-dione (Z) ; IT-066 . When heated to decomposition it emits toxic vapors of NOx, HCl, and Cl−. And Pibutidine hydrochloride (CAS NO.126463-66-9) is  moderately toxic by ingestion.

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