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[ CAS No. 51597-76-3 ]

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3d Animation Molecule Structure of 51597-76-3
Chemical Structure| 51597-76-3
Chemical Structure| 51597-76-3
Structure of 51597-76-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 51597-76-3 ]

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Product Details of [ 51597-76-3 ]

CAS No. :51597-76-3 MDL No. :MFCD03827986
Formula : C11H10ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :FXAPHDXZEYAVIA-UHFFFAOYSA-N
M.W :207.66 Pubchem ID :4986416
Synonyms :

Calculated chemistry of [ 51597-76-3 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.09
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 57.51
TPSA : 25.17 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.54
Log Po/w (XLOGP3) : 3.13
Log Po/w (WLOGP) : 3.2
Log Po/w (MLOGP) : 2.06
Log Po/w (SILICOS-IT) : 3.11
Consensus Log Po/w : 2.81

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.48
Solubility : 0.0683 mg/ml ; 0.000329 mol/l
Class : Soluble
Log S (Ali) : -3.33
Solubility : 0.0976 mg/ml ; 0.00047 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.21
Solubility : 0.00129 mg/ml ; 0.00000621 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.95

Safety of [ 51597-76-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H312-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 51597-76-3 ]

* 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.

  • Downstream synthetic route of [ 51597-76-3 ]

[ 51597-76-3 ] Synthesis Path-Downstream   1~15

  • 1
  • [ 556-56-9 ]
  • [ 51597-76-3 ]
  • [ 95124-50-8 ]
YieldReaction ConditionsOperation in experiment
45% With sodium hydroxide 0 deg C then overnight;
  • 3
  • [ 103-72-0 ]
  • [ 51597-76-3 ]
  • [ 95124-28-0 ]
YieldReaction ConditionsOperation in experiment
In ethanol
  • 4
  • [ 95124-21-3 ]
  • [ 51597-76-3 ]
YieldReaction ConditionsOperation in experiment
70% With methanol; iodine; magnesium
With sodium tetrahydroborate In ethanol
  • 5
  • [ 51597-76-3 ]
  • [ 106-95-6 ]
  • [ 95124-50-8 ]
  • (1S,5S,7S)-3-(3-Chloro-phenyl)-10-oxa-3-aza-tricyclo[5.2.1.01,5]dec-8-ene [ No CAS ]
YieldReaction ConditionsOperation in experiment
1: 82% 2: 8% With In(OSO2CF3)3 for 0.133333h; Irradiation; microwave;
  • 6
  • [ 108-31-6 ]
  • [ 51597-76-3 ]
  • (1S,5R,6S,7R)-3-(3-Chloro-phenyl)-4-oxo-10-oxa-3-aza-tricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
89% In benzene at 25℃;
  • 7
  • [ 51597-76-3 ]
  • 2-(3-chloro-phenyl)-3-oxo-2,3-dihydro-1<i>H</i>-isoindole-4-carboxylic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 89 percent / benzene / 25 °C 2: 48 percent / phosphoric acid / 1 h / 70 - 100 °C
  • 8
  • [ 98-01-1 ]
  • [ 51597-76-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: benzene / 2 h 2: 70 percent / Mg, I2, MeOH
  • 9
  • [ 51597-76-3 ]
  • [ 95124-59-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 45 percent / 40percent aq. NaOH / 0 deg C then overnight 2: 83 percent / 72 h / 50 °C 3: ethanol
  • 10
  • [ 51597-76-3 ]
  • [ 95124-53-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 45 percent / 40percent aq. NaOH / 0 deg C then overnight 2: ethanol
  • 11
  • [ 51597-76-3 ]
  • [ 95124-58-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 45 percent / 40percent aq. NaOH / 0 deg C then overnight 2: 83 percent / 72 h / 50 °C
  • 12
  • [ 108-42-9 ]
  • [ 51597-76-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: benzene / 2 h 2: 70 percent / Mg, I2, MeOH
  • 13
  • [ 617-89-0 ]
  • [ 108-42-9 ]
  • [ 51597-76-3 ]
YieldReaction ConditionsOperation in experiment
91% With water; isopropyl alcohol; silver(I) triflimide at 90℃; for 24h; Schlenk technique;
  • 14
  • (furan-2-yl)-(4-methoxyphenyl)-methanol [ No CAS ]
  • [ 51597-76-3 ]
  • C23H20ClNO3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
64% With cobalt(II) tetrafluoroborate hexahydrate; C61H92N4O4 In o-xylene at 65℃; for 16h; enantioselective reaction;
  • 15
  • [ 98-01-1 ]
  • [ 108-42-9 ]
  • [ 51597-76-3 ]
YieldReaction ConditionsOperation in experiment
92% With bis(1,5-cyclooctadiene)nickel (0); formic acid; 1,1'-(1,2-ethanediyl)bis[1,1-bis(1-methylethyl)phosphine] In tetrahydrofuran at 120℃; for 16h; Schlenk technique; 4.2. Optimization of reaction conditions to obtain BHMF The reactions were performed using a 50 mL-Schlenk flask equipped with a Rotaflo valve and a magnetic stirring bar. This step used [Ni(COD) 2 ] (3.5 mg, 0.0126 mmol), dippe (6.6 mg, 0.0253 mmol), HMF (40.0 mg, 0.317 mmol), FA (61.4 mg, 1.269 mmol), and THF (3 mL). The [Ni(COD) 2 ] and dippe were mixed using THF first independently; FF and FA were solubilized with THF and added to the Schlenk flask with stirring. A mixture of [Ni(COD) 2 ] and dippe was added. The reaction mixture was heated at different tem peratures in a silicon oil bath for different periods. This reaction was assessed with different amounts of formic acid (61.4-15.4 mg, 1.339-0.334 mmol), [Ni(COD) 2 ], and ligand dippe. All reactions were analyzed by GC/MS.
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