CAS No.133-15-3,Calcium 4-aminosalicylate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	133-15-3
Name:	Calcium 4-aminosalicylate

Formula:	2(C₇H₆NO₃)^.Ca
Molecular Weight:	344.34
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;
EINECS:	205-095-4
Density:	1.491g/cm3
Melting Point:	150-151oC, with effervescence
Boiling Point:	380.8 °C at 760 mmHg
Flash Point:	184.1 °C
PSA:	145.10000
LogP:	2.35340

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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.