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[ CAS No. 6035-45-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6035-45-6
Chemical Structure| 6035-45-6
Structure of 6035-45-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6035-45-6 ]

CAS No. :6035-45-6 MDL No. :MFCD00149465
Formula : C20H31CaN7O12 Boiling Point : -
Linear Structure Formula :- InChI Key :NPPBLUASYYNAIG-ZIGBGYJWSA-L
M.W : 601.58 Pubchem ID :135802074
Synonyms :
Leucovorin Calcium Pentahydrate;Leucovorin calcium salt pentahydrate

Calculated chemistry of [ 6035-45-6 ]

Physicochemical Properties

Num. heavy atoms : 40
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.3
Num. rotatable bonds : 11
Num. H-bond acceptors : 13.0
Num. H-bond donors : 10.0
Molar Refractivity : 137.88
TPSA : 271.65 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -12.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : -51.12
Log Po/w (XLOGP3) : -3.61
Log Po/w (WLOGP) : -4.86
Log Po/w (MLOGP) : -4.53
Log Po/w (SILICOS-IT) : -0.94
Consensus Log Po/w : -13.01

Druglikeness

Lipinski : 3.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 5.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -0.79
Solubility : 97.2 mg/ml ; 0.162 mol/l
Class : Very soluble
Log S (Ali) : -1.51
Solubility : 18.6 mg/ml ; 0.0309 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.29
Solubility : 0.309 mg/ml ; 0.000514 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.71

Safety of [ 6035-45-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H317-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 6035-45-6 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 6035-45-6 ]

[ 6035-45-6 ] Synthesis Path-Downstream   1~3

YieldReaction ConditionsOperation in experiment
Example 8 Preparation of (6S)-calcium folinate starting from the mother liquors of example 6. 80 g of calcium chloride dihydrate are added to the mother liquors of example 6. After addition of 900 g of ethanol, the solution is kept under stirring for 30 min, the precipitate is filtered, and washed with 40 g of ethanol. The product is dried, then redissolved in water and reprecipitated at pH 7 by addition of ethanol. 16 g of (6S)-calcium folinate, 75% optically pure, are obtained. The product is recrystallized three times from water, at pH 7 and in the presence of ~4 parts by weight of calcium chloride dihydrate. After dissolution in water and precipitation with ethanol, 5 g of (6S)-calcium folinate, with an optical purity higher than 99%, are obtained.
1. Crystallization 100 g crude calcium-(6R,S)-folinate in approximately 1 liter of warm water at 50-60 C. are treated with 12-36 g calcium chloride (CaCl2.2H2 O), adjusted to a pH of 10 at 30 C. by the addition of aqueous ammonia (25%) and allowed to crystallize at 18 C. After 18-20 hours the precipitated product is filtered off, washed with dilute calcium chloride solution and then with moistened ethanol. 41 g calcium folinate are obtained containing 88% calcium-(6S)-folinate and 12% calcium-(6R)-folinate.
  • 3
  • [ 6035-45-6 ]
  • leucovorin zinc [ No CAS ]
YieldReaction ConditionsOperation in experiment
2.5 g With zinc acetate dihydrate; In water; at 40℃; 4.0 g of <strong>[6035-45-6]leucovorin calcium</strong> (6.7 mmol) are suspended in 100 ml water. The slurry is heated up to about 40Cto get a clear solution. 1.0 g of zinc acetate dihydrate (4.6 mmol) in 10 ml water is slowly added. A precipitate is formedimmediately. After one day the precipitate is separated from the mother liquor. Yield: 2.5 g leucovorin zinc (4.0 mmol),almost insoluble in water.
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