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Calcium 4-aminosalicylate

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Name

Calcium 4-aminosalicylate

EINECS 205-095-4
CAS No. 133-15-3 Density 1.491g/cm3
PSA 145.10000 LogP 2.35340
Solubility N/A Melting Point 150-151oC, with effervescence
Formula 2(C7H6NO3).Ca Boiling Point 380.8 °C at 760 mmHg
Molecular Weight 344.34 Flash Point 184.1 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 133-15-3 (Calcium 4-aminosalicylate) Hazard Symbols N/A
Synonyms

Ca-PAS;Calcipas;Calcium4-aminosalicylate;Calcium aminosalicylate;Calcium p-aminosalicylate;Monocalcium p-aminosalicylate;Paracipan;Pasara calcium;Pasmicina;p-Aminosalicylic acid calcium salt;Salicylicacid, 4-amino-, calcium salt (2:1) (8CI);Aminacyl;

 

Calcium 4-aminosalicylate Specification

The CAS register number of Calcium 4-aminosalicylate is 133-15-3. It also can be called as Benzoic acid, 4-amino-2-hydroxy-, calcium salt (2:1) and the IUPAC name about this chemical is calcium 4-amino-2-hydroxybenzoate. The molecular formula about this chemical is 2(C7H6NO3).Ca and the molecular weight is 344.34. It belongs to the following product categories, such as Ca (Calcium) Compounds; Classes of Metal Compounds; Typical Metal Compounds and so on.

Physical properties about Calcium 4-aminosalicylate are: (1)ACD/LogP: 1.14; (2)#H bond acceptors: 4; (3)#H bond donors: 4; (4)#Freely Rotating Bonds: 3; (5)Polar Surface Area: 49.77Å2; (6)Flash Point: 184.1 °C; (7)Enthalpy of Vaporization: 66.34 kJ/mol; (8)Boiling Point: 380.8 °C at 760 mmHg; (9)Vapour Pressure: 1.78E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [Ca+2].O=C([O-])c1ccc(cc1O)N.[O-]C(=O)c1ccc(N)cc1O
(2)InChI: InChI=1/2C7H7NO3.Ca/c2*8-4-1-2-5(7(10)11)6(9)3-4;/h2*1-3,9H,8H2,(H,10,11);/q;;+2/p-2
(3)InChIKey: XDWVNCOPMIEDJK-NUQVWONBAM
(4)Std. InChI: InChI=1S/2C7H7NO3.Ca/c2*8-4-1-2-5(7(10)11)6(9)3-4;/h2*1-3,9H,8H2,(H,10,11);/q;;+2/p-2
(5)Std. InChIKey: XDWVNCOPMIEDJK-UHFFFAOYSA-L

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 5gm/kg (5000mg/kg)   Zeitschrift fuer Naturforschung, Teil B: Anorganische Chemie, Organische Chemie, Biochemie, Biophysik, Biologie. Vol. 6B, Pg. 183, 1951.
mouse LD50 oral 6500mg/kg (6500mg/kg)   Zeitschrift fuer Naturforschung, Teil B: Anorganische Chemie, Organische Chemie, Biochemie, Biophysik, Biologie. Vol. 6B, Pg. 183, 1951.

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