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3-Pyridinecarboxylicacid, magnesium salt (2:1) (7069-06-9)

Identification
Name:3-Pyridinecarboxylicacid, magnesium salt (2:1)
Synonyms:3-Pyridinecarboxylicacid, magnesium salt (9CI); Magnesium, bis(nicotinato)- (7CI); Nicotinic acid,magnesium salt (8CI); Magnesium nicotinate
CAS:7069-06-9
EINECS: 230-361-1
Molecular Formula: C6H5 N O2 . 1/2 Mg
Molecular Weight: 268.51
InChI: InChI=1/2C6H5NO2.Mg/c2*8-6(9)5-2-1-3-7-4-5;/h2*1-4H,(H,8,9);/q;;+2/p-2
Molecular Structure: (C6H5NO2.1/2Mg) 3-Pyridinecarboxylicacid, magnesium salt (9CI); Magnesium, bis(nicotinato)- (7CI); Nicotinic acid,ma...
Properties
Melting Point: 236.6 deg C
Flash Point: 130.7°C
Boiling Point: 292.5°C at 760 mmHg
Solubility:Slightly soluble in ethanol and ethyl ether
Soluble in alcohol, insoluble in most lipid solvents
In water, 18,000 mg/L at 20 deg C
Specification:

The 3-Pyridinecarboxylic acid magnesium salt, with the CAS registry number 7069-06-9 and EINECS registry number 230-361-1, has the systematic name of magnesium dipyridine-3-carboxylate. And the molecular formula of the chemical is 2(C6H4NO2).Mg.

The characteristics of this chemical are as followings: (1)ACD/LogP: 0.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.86; (4)ACD/LogD (pH 7.4): -2.93; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 50.19 Å2; (13)Flash Point: 130.7 °C; (14)Enthalpy of Vaporization: 56.18 kJ/mol; (15)Boiling Point: 292.5 °C at 760 mmHg; (16)Vapour Pressure: 0.000836 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [Mg+2].[O-]C(=O)c1cccnc1.[O-]C(=O)c1cccnc1
(2)InChI: InChI=1/2C6H5NO2.Mg/c2*8-6(9)5-2-1-3-7-4-5;/h2*1-4H,(H,8,9);/q;;+2/p-2
(3)InChIKey: LBYCWLBCHNSWFE-NUQVWONBAE

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mammal (species unspecified) LD50 intraperitoneal 1400mg/kg (1400mg/kg)   Farmakologiya i Toksikologiya Vol. 9, Pg. 113, 1974.
mammal (species unspecified) LD50 oral 9gm/kg (9000mg/kg)   Farmakologiya i Toksikologiya Vol. 9, Pg. 113, 1974.
mammal (species unspecified) LD50 subcutaneous 1500mg/kg (1500mg/kg)   Farmakologiya i Toksikologiya Vol. 9, Pg. 113, 1974.

Flash Point: 130.7°C
Color: Needles from alc or water
Colorless needles
Safety Data
 

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