CAS No.76748-86-2,Pyranoridine phosphate Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	76748-86-2
Name:	Pyranoridine phosphate

Formula:	C₂₉H₃₂ClN₅O₂^.4(H₃PO₄)
Molecular Weight:	910.03
Synonyms:	Phenol, 4-((7-chloro-2-methoxybenzo(b)-1,5-naphthyridin-10-yl)amino)-2,6-bis(1-pyrrolidinylmethyl)-, phosphate (1:4);Pyronaridine phosphate;PYRANORIDINE TETRAPHOSPHATE;
Density:	1.357g/cm3
Melting Point:	233-236° (dec)
Boiling Point:	657.2 °C at 760 mmHg
Flash Point:	351.3 °C
Hazard Symbols:	Xn
Risk Codes:	63-22-41
Safety:	26-36/37-39
PSA:	424.03000
LogP:	2.32020

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Specification

The Pyranoridine phosphate, with the cas registry number 76748-86-2, has the systematic name of 4-[(7-chloro-2-methoxy-1,5-dihydrobenzo[b][1,5]naphthyridin-10-yl)imino]-2,6-bis(pyrrolidin-1-ylmethyl)cyclohexa-2,5-dien-1-one tetrakis(phosphate). The molecular formula of the chemical is C₂₉H₃₂ClN₅O₂^.4(H₃PO₄).

The characteristics of this chemical are as followings: (1)ACD/LogP: 4.55; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -0.37; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 4.78; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 20.1; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 51.62 Å²; (13)Flash Point: 351.3 °C; (14)Enthalpy of Vaporization: 96.76 kJ/mol; (15)Boiling Point: 657.2 °C at 760 mmHg; (16)Vapour Pressure: 3.8E-17 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.Clc1cc5c(cc1)C(\N=C/2\C=C(/C(=O)\C(=C\2)CN3CCCC3)CN4CCCC4)=C6/C(/N5)=C\C=C(\OC)N6
(2)InChI: InChI=1/C29H32ClN5O2.4H3O4P/c1-37-26-9-8-24-28(33-26)27(23-7-6-21(30)16-25(23)32-24)31-22-14-19(17-34-10-2-3-11-34)29(36)20(15-22)18-35-12-4-5-13-35;4*1-5(2,3)4/h6-9,14-16,32-33H,2-5,10-13,17-18H2,1H3;4*(H3,1,2,3,4)
(3)InChIKey: JDVZOLDKAQEQDD-UHFFFAOYAD

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
dog	LDLo	intramuscular	60mg/kg (60mg/kg)	Yaoxue Xuebao. Acta Pharmaceutica Sinica. Pharmaceutical Journal. Vol. 15, Pg. 630, 1980.
mouse	LD50	intramuscular	251mg/kg (251mg/kg)	Yaoxue Xuebao. Acta Pharmaceutica Sinica. Pharmaceutical Journal. Vol. 15, Pg. 630, 1980.
mouse	LD50	oral	1368mg/kg (1368mg/kg)	Yaoxue Xuebao. Acta Pharmaceutica Sinica. Pharmaceutical Journal. Vol. 15, Pg. 630, 1980.
rabbit	LDLo	intramuscular	80mg/kg (80mg/kg)	Yaoxue Xuebao. Acta Pharmaceutica Sinica. Pharmaceutical Journal. Vol. 15, Pg. 630, 1980.