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| CAS No.: | 7069-06-9 |
|---|---|
| Name: | 3-Pyridinecarboxylic acid magnesium salt |
| Molecular Structure: | |
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| Formula: | 2(C6H4NO2).Mg |
| Molecular Weight: | 268.51 |
| Synonyms: | 3-Pyridinecarboxylicacid, magnesium salt (9CI);Magnesium, bis(nicotinato)- (7CI);Nicotinic acid,magnesium salt (8CI);Magnesium nicotinate; |
| EINECS: | 230-361-1 |
| Melting Point: | 236.6oC |
| Boiling Point: | 292.5 °C at 760 mmHg |
| Flash Point: | 130.7 °C |
| PSA: | 78.38000 |
| LogP: | 1.40540 |
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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. |