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Basic Information
CAS No.: 72880-48-9
Name: Benzoic acid, 4-[(6-deoxy-α-L-mannopyranosyl)amino]-, sodium salt
Molecular Structure:
Molecular Structure of 72880-48-9 (Benzoic acid, 4-[(6-deoxy-α-L-mannopyranosyl)amino]-, sodium salt)
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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    Benzoic acid,4-[(6-deoxy-a-L-mannopyranosyl)amino]-,sodium salt (1:1)

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  • Benzoic acid,4-[(6-deoxy-a-L-mannopyranosyl)amino]-,sodium salt (1:1)

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Specification

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,