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Calcium folinatc

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Name

Calcium folinatc

EINECS N/A
CAS No. 6035-45-6 Density N/A
PSA 427.76000 LogP -0.54600
Solubility N/A Melting Point 240-250oC
Formula C20H31CaN7O12 Boiling Point N/A
Molecular Weight 511.507 Flash Point N/A
Transport Information N/A Appearance yellowish-white to yellow powder
Safety 26-36 Risk Codes 36/37/38-42/43
Molecular Structure Molecular Structure of 6035-45-6 (Calcium folinatc) Hazard Symbols Xn
Synonyms

Glutamicacid,N-[p-[[(2-amino-5-formyl-5,6,7,8-tetrahydro-4-hydroxy-6-pteridinyl)methyl]amino]benzoyl]-,calcium salt, pentahydrate, L- (8CI);L-Glutamic acid,N-[4-[[(2-amino-5-formyl-1,4,5,6,7,8-hexahydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-,calcium salt (1:1), pentahydrate (9CI);Folinic acid, calcium salt pentahydrate;L-Glutamic acid,N-[4-[[(2-amino-5-formyl-3,4,5,6,7,8-hexahydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-,calcium salt, hydrate (1:1:5);

Article Data 2

Calcium folinatc Synthetic route

6035-45-6

Leucovorin Calcium

58-05-9

folinic acid

Conditions
ConditionsYield
With hydrogenchloride In water at 6 - 10℃; for 4h; pH=2.8 - 3.2;n/a
With acetic acid In water at 2 - 12℃; pH=2.5 - 3.5;
6035-45-6

Leucovorin Calcium

leucovorin zinc

Conditions
ConditionsYield
With zinc acetate dihydrate In water at 40℃;2.5 g

Calcium folinatc Specification

The IUPAC name of Leucovorin calcium pentahydrate is calcium(2S)-2-[[4-[(2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioate. With the CAS registry number 6035-45-6, it is also named as Folinic acid calcium salt pentahydrate. The product's category is Miscellaneous Biochemicals. It is yellowish-white to yellow powder which is soluble in water and almost insoluble in ethanol. This chemical is hygroscopic and sensitive to air and light. In addition, it should be sealed in the container which is filled with argon and stored in the dry place. 

The other characteristics of this product can be summarized as: (1)ACD/LogP: -3.19; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -6.09; (4)ACD/LogD (pH 7.4): -7.81; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 14; (10)#H bond donors: 8; (11)#Freely Rotating Bonds: 9; (12)Rotatable Bond Count: 7; (13)Tautomer Count: 85; (14)Exact Mass: 511.112837; (15)MonoIsotopic Mass: 511.112837; (16)Topological Polar Surface Area: 221; (17)Heavy Atom Count: 35; (18)Complexity: 900; (19)Defined Atom StereoCenter Count: 1; (20)Undefined Atom StereoCenter Count: 1.

Uses of Leucovorin calcium pentahydrate: It can be used in biochemistry research. Leucovorin is used principally as its calcium salt as an antidote to folic acid antagonists which block the conversion of folic acid to folinic acid. 

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.

People can use the following data to convert to the molecule structure.
1. SMILES:[Ca+2].[O-]C(=O)[C@@H](NC(=O)c1ccc(cc1)NCC3N(/C2=C(/N/C(=N\C2=O)N)NC3)C=O)CCC([O-])=O
2. InChI:InChI=1/C20H23N7O7.Ca/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30;/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32);/q;+2/p-2/t12,13-;/m0./s1

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