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[ CAS No. 1032507-20-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1032507-20-2
Chemical Structure| 1032507-20-2
Chemical Structure| 1032507-20-2
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Product Details of [ 1032507-20-2 ]

CAS No. :1032507-20-2 MDL No. :MFCD11044245
Formula : C5H4ClIN2 Boiling Point : -
Linear Structure Formula :- InChI Key :LXHPKNMJRJBWRP-UHFFFAOYSA-N
M.W : 254.46 Pubchem ID :46736777
Synonyms :

Calculated chemistry of [ 1032507-20-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.37
TPSA : 38.91 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.59
Log Po/w (XLOGP3) : 1.82
Log Po/w (WLOGP) : 1.93
Log Po/w (MLOGP) : 1.36
Log Po/w (SILICOS-IT) : 2.32
Consensus Log Po/w : 1.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.06
Solubility : 0.223 mg/ml ; 0.000876 mol/l
Class : Soluble
Log S (Ali) : -2.26
Solubility : 1.41 mg/ml ; 0.00553 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.24
Solubility : 0.148 mg/ml ; 0.000581 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.46

Safety of [ 1032507-20-2 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1032507-20-2 ]

* 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 [ 1032507-20-2 ]

[ 1032507-20-2 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 1032507-20-2 ]
  • [ 2639205-86-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: trifluoroacetic acid / ethyl acetate / 5 min / 20 °C 1.2: 30 min / 40 °C 2.1: sodium hydride / N,N-dimethyl-formamide / 17 min / 0 °C 2.2: 12 h / 20 °C
  • 2
  • [ 1032507-20-2 ]
  • [ 2639205-87-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: trifluoroacetic acid / ethyl acetate / 5 min / 20 °C 1.2: 30 min / 40 °C 2.1: sodium hydride / N,N-dimethyl-formamide / 17 min / 0 °C 2.2: 12 h / 20 °C 3.1: lithium diisopropyl amide / tetrahydrofuran / 245 min / 0 - 35 °C / Inert atmosphere
  • 3
  • [ 1032507-20-2 ]
  • [ 2639205-90-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: trifluoroacetic acid / ethyl acetate / 5 min / 20 °C 1.2: 30 min / 40 °C 2.1: sodium hydride / N,N-dimethyl-formamide / 17 min / 0 °C 2.2: 12 h / 20 °C 3.1: lithium diisopropyl amide / tetrahydrofuran / 245 min / 0 - 35 °C / Inert atmosphere 4.1: 1H-imidazole / N,N-dimethyl-formamide
  • 4
  • [ 1032507-20-2 ]
  • [ CAS Unavailable ]
  • [ 2639205-85-7 ]
YieldReaction ConditionsOperation in experiment
71 % Stage #1: 2-chloro-6-iodopyridin-3-amine; benzaldehyde With trifluoroacetic acid In ethyl acetate at 20℃; Stage #2: With sodium tris(acetoxy)borohydride In ethyl acetate at 40℃; 650.a Example 650 step a To a 50-mL round bottom flask equipped with a stir bar was charged 2,6-dichloropyridin-3- amine (0.489 g, 3 mmol) and benzaldehyde (0.3 50 g, 3.30 mmol) followed by ethyl acetate (6 mL). Then trifluoroacetic acid (0.462 ml, 6.00 mmol) was added dropwise at roomtemperature. After stirred for 5 mm, sodium triacetoxyborohydride (0.763 g, 3.60 mmol) was added as a solid over 1 mm, accompanied by an increase in temperature to 40 °C. After 30 mm stirring, the mixture was homogeneous and LC-MS analysis indicated complete consumption of the arylamine. The reaction was added aqueous NaOH solution (20%) to adjust the pH to 8-9 and then extracted with EtOAc. The combined organic layer was dried over MgSO4, filtered and concentrated. The crude residue was purified by automated column chromatography (silica gel, Rf = 0.75 in 50% ethyl acetate in hexanes) and dried under high vacuum to give the title compound as a yellow oil (0.54 g, 7 1%). ESI-MS m/z: 254.0 [M+H]t
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