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CAS No.: | 58-05-9 |
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Name: | Folinic acid |
Article Data: | 18 |
Molecular Structure: | |
Formula: | C20H23N7O7 |
Molecular Weight: | 473.445 |
Synonyms: | Glutamicacid, N-[p-[[(2-amino-5-formyl-5,6,7,8-tetrahydro-4-hydroxy-6-pteridinyl)methyl]amino]benzoyl]-,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]-(9CI);(6R,S)-5-Formyltetrahydrofolate;5-Formyl-5,6,7,8-tetrahydrofolic acid;5-Formyltetrahydrofolic acid;5-Formyltetrahydropteroylglutamic acid;CF;Folinic acid;Folinic acid-SF;Leucal;Leucoverin;Leucovorin;Levoleucovorin;N5-Formyl-5,6,7,8-tetrahydrofolic acid;N5-Formyltetrahydrofolic acid;Welcovorin;l-Leucovorin; |
EINECS: | 200-361-6 |
Density: | 1.68 g/cm3 |
Melting Point: | 245ºC (decomp) |
Boiling Point: | 573.92°C (rough estimate) |
Solubility: | >1350g/L(25 oC) |
Appearance: | Crystals from water with 3 mol of water of crystallization. |
PSA: | 219.84000 |
LogP: | 1.15290 |
Conditions | Yield |
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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; |
folinic acid
Conditions | Yield |
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With sodium hydroxide In water pH=8.0; |
Conditions | Yield |
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In water |
folinic acid
N5,N10-methenyl-tetrahydrofolic acid
Conditions | Yield |
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With 1,4-bis(2-hydroxyethyl)piperazine; 5,10-methenyltetrahydrofolate synthetase; MgATP; 2-hydroxyethanethiol at 25℃; pH=6; Kinetics; Reagent/catalyst; | |
With hydrogenchloride In water at 20℃; for 4h; pH=1.9; |
folinic acid
Conditions | Yield |
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Multi-step reaction with 2 steps 1: hydrogenchloride / water / 4 h / 20 °C / pH 1.9 2: 0.5 h / 30 °C / pH 7.5 / aq. buffer View Scheme |
folinic acid
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: hydrogenchloride / water / 4 h / 20 °C / pH 1.9 2: 0.5 h / 30 °C / pH 7.5 / aq. buffer 3: recombinant formyltransferase Rft; recombinant monooxygenase Rmo; oxygen; NADPH; flavin adenine dinucleotide / 4 h / 30 °C / pH 7.5 / aq. buffer; Enzymatic reaction View Scheme |
folinic acid
Conditions | Yield |
---|---|
With hydrogenchloride; 2-hydroxyethanethiol In water at 20℃; for 4h; pH=1.9; |
The Leucovorin, with the CAS registry number 58-05-9, is also known as Folinic acid . It belongs to the product category of Pharmaceutical Raw Materials. Its EINECS registry number is 200-361-6. This chemical's molecular formula is C20H23N7O7 and molecular weight is 473.44. What's more, its IUPAC name is 2-[[4-[(2-Amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid and systematic name is called N-(4-{[(2-Amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid. This chemical's classification codes are Growth Substances; Micronutrients; Vitamin B Complex and Vitamins. In addition, it is generally administered as calcium or sodium folinate and is an adjuvant used in cancer chemotherapy involving the drug methotrexate. It is also used in synergistic combination with the chemotherapy agent 5-Fluorouracil.
Physical properties about Leucovorin are: (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) Polar Surface Area: 135.61 Å2; (13) Index of Refraction: 1.748; (14) Molar Refractivity: 114.17 cm3; (15) Molar Volume: 280.7 cm3; (16) Polarizability: 45.26×10-24cm3; (17) Surface Tension: 80.9 dyne/cm; (18) Density: 1.68 g/cm3.
You can still convert the following datas into molecular structure:
(1) SMILES: 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/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)/t12?,13-/m0/s1
(3) InChIKey: VVIAGPKUTFNRDU-ABLWVSNPBN