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CAS No.: | 17264-94-7 |
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Name: | 3-Aminobenzoic acid sodium salt |
Molecular Structure: | |
Formula: | C7H6NNaO2 |
Molecular Weight: | 159.12 |
Synonyms: | Benzoic acid, 3-amino-, sodium salt (1:1).; |
Density: | 1.315 g/cm3 |
Boiling Point: | 352.5 °C at 760 mmHg |
Flash Point: | 167 °C |
Solubility: | almost transparency |
PSA: | 66.15000 |
LogP: | 0.21350 |
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The 3-Aminobenzoic acid sodium salt, with the CAS registry number 17264-94-7, is also known as Benzoic acid, 3-amino-, sodium salt (1:1). This chemical's molecular formula is C7H6NNaO2 and molecular weight is 159.12. What's more, its IUPAC name is Sodium 3-aminobenzoate.
Physical properties about 3-Aminobenzoic acid sodium salt are: (1)ACD/LogP: 0.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.38; (4)ACD/LogD (pH 7.4): -1.97; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.33; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 40.54 Å2; (13)Flash Point: 167 °C; (14)Enthalpy of Vaporization: 63.04 kJ/mol; (15)Boiling Point: 352.5 °C at 760 mmHg; (16)Vapour Pressure: 1.41E-05 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: [Na+].O=C([O-])c1cc(N)ccc1
(2) InChI: InChI=1/C7H7NO2.Na/c8-6-3-1-2-5(4-6)7(9)10;/h1-4H,8H2,(H,9,10);/q;+1/p-1
(3) InChIKey: BQUBXHVVWRFWJX-REWHXWOFAN
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intravenous | 3270mg/kg (3270mg/kg) | Medicinal Chemistry, A Series of Reviews. Vol. 6, Pg. 343, 1963. | |
rat | LD50 | intravenous | 2760mg/kg (2760mg/kg) | Proceedings of the Society for Experimental Biology and Medicine. Vol. 49, Pg. 184, 1942. |