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Benzoic acid,4-amino-2-hydroxy-, calcium salt (2:1) (133-15-3)

Identification
Name:Benzoic acid,4-amino-2-hydroxy-, calcium salt (2:1)
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;
CAS:133-15-3
EINECS: 205-095-4
Molecular Formula: 2(C7H6NO3).Ca
Molecular Weight: 344.34
InChI: InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)
Molecular Structure: (2(C7H6NO3).Ca) Ca-PAS;Calcipas;Calcium4-aminosalicylate;Calcium aminosalicylate;Calcium p-aminosalicylate;Monocalci...
Properties
Melting Point: 150-151 deg C, with effervescence
Density:1.491g/cm3
Solubility:SOL IN DILUTE NITRIC ACID & DILUTE SODIUM HYDROXIDE
Virtually insoluble in benzene, choroform, or carbon tetrachloride
1 G SOL IN ABOUT 500 ML WATER, IN 21 ML ALC; SLIGHTLY SOL IN ETHER; PRACTICALLY INSOL IN BENZENE
In water= 1.69X10+3 mg/l at 23 deg C
Soluble in acetone
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.

Color: MINUTE CRYSTALS FROM ALC
WHITE, OR NEARLY WHITE, BULKY POWDER
NEEDLES, PLATES FROM ALC-ETHER
A reddish-brown crystalline powder is obtained on recrystallization from ethanol-ether.
Safety Data
 

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