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Name	Pibutidine hydrochloride	EINECS	N/A
CAS No.	126463-66-9	Density	g/cm³
PSA	97.55000	LogP	2.74530
Solubility	N/A	Melting Point	N/A
Formula	C19H24 N4 O3 . Cl H	Boiling Point	531.3°Cat760mmHg
Molecular Weight	392.93	Flash Point	275.1°C
Transport Information	N/A	Appearance	N/A
Safety	A poison by intravenous route. Moderately toxic by ingestion. Experimental reproductive effects. When heated to decomposition it emits toxic vapors of NO_x, HCl, and Cl⁻.	Risk Codes	N/A
Molecular Structure		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

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 NO_x, 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 NO_x, HCl, and Cl⁻. And Pibutidine hydrochloride (CAS NO.126463-66-9) is moderately toxic by ingestion.

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