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CAS No.: | 72880-48-9 |
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Name: | Benzoic acid, 4-[(6-deoxy-α-L-mannopyranosyl)amino]-, sodium salt |
Molecular Structure: | |
Formula: | C13H17NO6.Na |
Molecular Weight: | 306.26 |
Synonyms: | Benzoicacid, 4-[(6-deoxy-a-L-mannopyranosyl)amino]-, monosodium salt (9CI);K-AM;Sodiump-aminobenzoate N-L-rhamnoside;p-Aminobenzoic acid N-L-rhamnoside sodium salt; |
Boiling Point: | 558.9 °C at 760 mmHg |
Flash Point: | 291.8 °C |
PSA: | 122.08000 |
LogP: | -1.63750 |
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This chemical is called Benzoic acid, 4-((6-deoxy-alpha-L-mannopyranosyl)amino)-, monosodium salt, and it can also be named as Sodium p-aminobenzoate-N-L-rhamnoside. With the molecular formula of C13H17NO6.Na, its molecular weight is 306.26. The CAS registry number of this chemical is 72880-48-9.
Other characteristics of the Benzoic acid, 4-((6-deoxy-alpha-L-mannopyranosyl)amino)-, monosodium salt can be summarised as followings: (1)ACD/LogP: 0.84; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -0.02; (4)ACD/LogD (pH 7.4): -1.73; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 9.42; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 77.46 Å2; (13)Flash Point: 291.8 °C; (14)Enthalpy of Vaporization: 88.49 kJ/mol; (15)Boiling Point: 558.9 °C at 760 mmHg; (16)Vapour Pressure: 2.52E-13 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: [Na+].[O-]C(=O)c1ccc(cc1)N[C@H]2O[C@H]([C@@H](O)[C@H](O)[C@@H]2O)C
2.InChI: InChI=1/C13H17NO6.Na/c1-6-9(15)10(16)11(17)12(20-6)14-8-4-2-7(3-5-8)13(18)19;/h2-6,9-12,14-17H,1H3,(H,18,19);/q;+1/p-1/t6-,9+,10-,11-,12-;/m0./s1
3.InChIKey: AWBWOLJSUHOYLE-WQRIFKHHBD
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 15gm/kg (15000mg/kg) | British UK Patent Application. Vol. #2029698, | |
mouse | LD50 | oral | 12800mg/kg (12800mg/kg) | British UK Patent Application. Vol. #2029698, |