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[ CAS No. 73978-41-3 ] {[proInfo.proName]}

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Chemical Structure| 73978-41-3
Chemical Structure| 73978-41-3
Structure of 73978-41-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 73978-41-3 ]

CAS No. :73978-41-3 MDL No. :MFCD08435843
Formula : C7H9ClN6O Boiling Point : -
Linear Structure Formula :- InChI Key :XZHMPUJCSYVIQL-UHFFFAOYSA-N
M.W : 228.64 Pubchem ID :2725059
Synonyms :

Calculated chemistry of [ 73978-41-3 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 57.03
TPSA : 123.83 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -0.92
Log Po/w (WLOGP) : -0.26
Log Po/w (MLOGP) : -1.14
Log Po/w (SILICOS-IT) : -0.66
Consensus Log Po/w : -0.6

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.11
Solubility : 17.9 mg/ml ; 0.0785 mol/l
Class : Very soluble
Log S (Ali) : -1.2
Solubility : 14.5 mg/ml ; 0.0635 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.7
Solubility : 4.57 mg/ml ; 0.02 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.26

Safety of [ 73978-41-3 ]

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

Application In Synthesis of [ 73978-41-3 ]

* 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.

  • Upstream synthesis route of [ 73978-41-3 ]
  • Downstream synthetic route of [ 73978-41-3 ]

[ 73978-41-3 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 73978-41-3 ]
  • [ 945-24-4 ]
Reference: [1] Chemische Berichte, 1980, vol. 113, # 4, p. 1514 - 1523
[2] Patent: WO2007/110811, 2007, A2, . Location in patent: Page/Page column 23
[3] Journal of Medicinal Chemistry, 2018, vol. 61, # 8, p. 3503 - 3515
  • 2
  • [ 73978-41-3 ]
  • [ 52853-40-4 ]
Reference: [1] Patent: US4820706, 1989, A,
  • 3
  • [ 62147-49-3 ]
  • [ 10318-18-0 ]
  • [ 73978-41-3 ]
YieldReaction ConditionsOperation in experiment
45% With ammonium chloride In water A.
2,4-Diamino-6-(hydroxymethyl)-pteridine hydrochloride
To a solution of 42.8 g (0.167 mol) of 2,4,5,6-tetraminopyrimidine sulfate monohydrate, which had been recrystallized from boiling 1N sulfuric acid, in 700 ml of boiling water was added gradually a solution of 40.7 g (0.167 mol) of barium chloride dihydrate in 100 ml water.
After a short period of digestion, the mixture was filtered from the precipitated barium sulfate, the filtrate was stirred with 5 g of decolorizing carbon and filtered again.
This solution was added to a stirred mixture of 426 g of ammonium chloride, 26.3 g (0.167 mol) of cysteine hydrochloride, 46.6 g (0.259 mol) of dihydroxyacetone dimer and 970 mol of water in a 3-l three-necked flask equipped with a stirrer and a glass-fitted gas inlet tube.
The resulting mixture was stirred for 67 hours at room temperature during which time a slow stream of oxygen was passed through the mixture via the gas inlet tube.
The product, 2,4-diamino-6-(hydroxymethyl)-pteridine hydrochloride, separates as a tan solid which was collected by suction filtration, washed with water, and air dried; yield, 17.2 g (45percent).
Reference: [1] Patent: US4820706, 1989, A,
  • 4
  • [ 1004-74-6 ]
  • [ 96-26-4 ]
  • [ 73978-41-3 ]
Reference: [1] Chemische Berichte, 1980, vol. 113, # 4, p. 1514 - 1523
  • 5
  • [ 96-26-4 ]
  • [ 5392-28-9 ]
  • [ 73978-41-3 ]
Reference: [1] Journal of Medicinal Chemistry, 1985, vol. 28, # 5, p. 660 - 667
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