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[ CAS No. 1527518-33-7 ] {[proInfo.proName]}

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Chemical Structure| 1527518-33-7
Chemical Structure| 1527518-33-7
Structure of 1527518-33-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1527518-33-7 ]

CAS No. :1527518-33-7 MDL No. :MFCD28393174
Formula : C7H4N2O3S Boiling Point : -
Linear Structure Formula :- InChI Key :NEKNKGJIFDPCPB-UHFFFAOYSA-N
M.W : 196.18 Pubchem ID :135741869
Synonyms :

Calculated chemistry of [ 1527518-33-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 47.2
TPSA : 111.29 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) : -7.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.46
Log Po/w (XLOGP3) : 0.25
Log Po/w (WLOGP) : 0.68
Log Po/w (MLOGP) : 0.15
Log Po/w (SILICOS-IT) : 2.15
Consensus Log Po/w : 0.74

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.66
Solubility : 4.29 mg/ml ; 0.0219 mol/l
Class : Very soluble
Log S (Ali) : -2.15
Solubility : 1.4 mg/ml ; 0.00712 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.88
Solubility : 2.57 mg/ml ; 0.0131 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.21

Safety of [ 1527518-33-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1527518-33-7 ]

* 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 [ 1527518-33-7 ]

[ 1527518-33-7 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 1527518-33-7 ]
  • [ 1269667-58-4 ]
YieldReaction ConditionsOperation in experiment
With thionyl chloride; N,N-dimethyl-formamide at 100℃; for 2h; 38.1 4-Chloro-thieno[3,2-d]pyrimidine-7-carbonyl chloride 4-Hydroxy-thieno[3,2-d]pyrimidine-7-carboxylic acid (500 mg) and a catalytic amount of Ν,Ν-dimethylformamide were added to thionyl chloride (10 mL), heated to 100°C, and stirred for 2 hrs. The reaction mixture was cooled to room temperature, vacuum distilled, and subjected to azeotropic distillation with toluene. The distillate was dried and used in a subsequent step without purification.
  • 2
  • [ 1527518-33-7 ]
  • [ 1527517-82-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: N,N-dimethyl-formamide; thionyl chloride / 2 h / 100 °C 2: triethylamine / dichloromethane / 4 h / 20 - 35 °C
  • 3
  • [ 1527518-33-7 ]
  • [ 1527517-83-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: N,N-dimethyl-formamide; thionyl chloride / 2 h / 100 °C 2: triethylamine / dichloromethane / 4 h / 20 - 35 °C 3: N-ethyl-N,N-diisopropylamine / isopropyl alcohol / 16 h / 100 °C / Sealed tube
  • 4
  • [ 1527518-33-7 ]
  • [ 1527517-85-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: N,N-dimethyl-formamide; thionyl chloride / 2 h / 100 °C 2: N-ethyl-N,N-diisopropylamine / dichloromethane / 2 h / 25 °C
  • 5
  • [ 1527518-33-7 ]
  • [ 1527517-86-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: N,N-dimethyl-formamide; thionyl chloride / 2 h / 100 °C 2: N-ethyl-N,N-diisopropylamine / dichloromethane / 2 h / 25 °C 3: ammonia / isopropyl alcohol / 16 h / 100 °C / Sealed tube
  • 6
  • [ 1527518-33-7 ]
  • [ 1527517-87-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: N,N-dimethyl-formamide; thionyl chloride / 2 h / 100 °C 2: N-ethyl-N,N-diisopropylamine / dichloromethane / 2 h / 25 °C
  • 7
  • [ 1527518-33-7 ]
  • [ 1527517-88-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: N,N-dimethyl-formamide; thionyl chloride / 2 h / 100 °C 2: N-ethyl-N,N-diisopropylamine / dichloromethane / 2 h / 25 °C 3: ammonia / isopropyl alcohol / 16 h / 100 °C / Sealed tube
  • 8
  • [ 1527518-33-7 ]
  • [ 1527517-97-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: N,N-dimethyl-formamide; thionyl chloride / 2 h / 100 °C 2: triethylamine / dichloromethane / 4 h / 20 - 35 °C 3: isopropyl alcohol / 16 h / 100 °C / Sealed tube
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