CAS No.6035-45-6,Calcium folinatc Suppliers

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Basic Information

Molecular Structure:
CAS No.:	6035-45-6
Name:	Calcium folinatc
Article Data:	2

Formula:	C₂₀H₃₁CaN₇O₁₂
Molecular Weight:	511.507
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);
Melting Point:	240-250oC
Appearance:	yellowish-white to yellow powder
Hazard Symbols:	Xn
Risk Codes:	36/37/38-42/43
Safety:	26-36
PSA:	427.76000
LogP:	-0.54600

Synthetic route

: 6035-45-6
Leucovorin Calcium

: 58-05-9
folinic acid

Conditions

Conditions	Yield
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

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

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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