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[ CAS No. 7557-04-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 7557-04-2
Chemical Structure| 7557-04-2
Chemical Structure| 7557-04-2
Structure of 7557-04-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 7557-04-2 ]

CAS No. :7557-04-2 MDL No. :MFCD00956136
Formula : C8H5ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :KOAOERVORSOTKI-UHFFFAOYSA-N
M.W : 164.59 Pubchem ID :3417816
Synonyms :

Calculated chemistry of [ 7557-04-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.55
TPSA : 25.78 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) : -5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.8
Log Po/w (XLOGP3) : 2.17
Log Po/w (WLOGP) : 2.28
Log Po/w (MLOGP) : 1.59
Log Po/w (SILICOS-IT) : 2.62
Consensus Log Po/w : 2.09

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.9
Solubility : 0.207 mg/ml ; 0.00126 mol/l
Class : Soluble
Log S (Ali) : -2.34
Solubility : 0.745 mg/ml ; 0.00452 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.94
Solubility : 0.0191 mg/ml ; 0.000116 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.2

Safety of [ 7557-04-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H320-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 7557-04-2 ]

* 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 [ 7557-04-2 ]

[ 7557-04-2 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 1423-60-5 ]
  • [ 70-11-1 ]
  • [ 7557-04-2 ]
  • 1-(5-Benzoyl-7-chloro-pyrrolo[1,2-c]quinazolin-1-yl)-ethanone [ No CAS ]
YieldReaction ConditionsOperation in experiment
52.2% With methyloxirane for 360h; Ambient temperature;
  • 2
  • [ 20099-89-2 ]
  • [ 1423-60-5 ]
  • [ 7557-04-2 ]
  • 4-(1-Acetyl-7-chloro-pyrrolo[1,2-c]quinazoline-5-carbonyl)-benzonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
24.1% With methyloxirane for 360h; Ambient temperature;
  • 3
  • [ 1423-60-5 ]
  • [ 7557-04-2 ]
  • [ 536-38-9 ]
  • 1-[7-Chloro-5-(4-chloro-benzoyl)-pyrrolo[1,2-c]quinazolin-1-yl]-ethanone [ No CAS ]
YieldReaction ConditionsOperation in experiment
26.1% With methyloxirane for 360h; Ambient temperature;
  • 4
  • [ 1423-60-5 ]
  • [ 7557-04-2 ]
  • [ 403-29-2 ]
  • 1-[7-Chloro-5-(4-fluoro-benzoyl)-pyrrolo[1,2-c]quinazolin-1-yl]-ethanone [ No CAS ]
YieldReaction ConditionsOperation in experiment
14.5% With methyloxirane for 360h; Ambient temperature;
  • 5
  • [ 1423-60-5 ]
  • [ 7557-04-2 ]
  • [ 6851-99-6 ]
  • 1-[7-Chloro-5-(2-nitro-benzoyl)-pyrrolo[1,2-c]quinazolin-1-yl]-ethanone [ No CAS ]
YieldReaction ConditionsOperation in experiment
17.4% With methyloxirane for 360h; Ambient temperature;
  • 6
  • [ 70-11-1 ]
  • [ 7557-04-2 ]
  • [ 623-47-2 ]
  • 5-Benzoyl-7-chloro-pyrrolo[1,2-c]quinazoline-1-carboxylic acid ethyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
22.4% With methyloxirane for 360h; Ambient temperature;
  • 7
  • [ 7557-04-2 ]
  • [ 536-38-9 ]
  • [ 623-47-2 ]
  • 7-Chloro-5-(4-chloro-benzoyl)-pyrrolo[1,2-c]quinazoline-1-carboxylic acid ethyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
37.2% With methyloxirane for 360h; Ambient temperature;
  • 8
  • [ 7557-04-2 ]
  • [ 403-29-2 ]
  • [ 623-47-2 ]
  • 7-Chloro-5-(4-fluoro-benzoyl)-pyrrolo[1,2-c]quinazoline-1-carboxylic acid ethyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
21.4% With methyloxirane for 360h; Ambient temperature;
  • 9
  • [ 20099-89-2 ]
  • [ 7557-04-2 ]
  • [ 623-47-2 ]
  • 7-Chloro-5-(4-cyano-benzoyl)-pyrrolo[1,2-c]quinazoline-1-carboxylic acid ethyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
12.5% With methyloxirane for 360h; Ambient temperature;
  • 10
  • [ 7557-04-2 ]
  • [ 623-47-2 ]
  • [ 6851-99-6 ]
  • 7-Chloro-5-(2-nitro-benzoyl)-pyrrolo[1,2-c]quinazoline-1-carboxylic acid ethyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
12.3% With methyloxirane for 360h; Ambient temperature;
YieldReaction ConditionsOperation in experiment
Geschw.-Konst. d. Protonierung bei 20grad;
  • 13
  • 7-(1-piperazinyl)-1H-indazole hydrochloride [ No CAS ]
  • [ 7557-04-2 ]
  • 8-(4-(1H-indazol-7-yl)piperazin-1-yl)quinazoline [ No CAS ]
YieldReaction ConditionsOperation in experiment
96% With potassium carbonate; potassium iodide In isopropanol at 80℃; for 72h; General Procedure for the Synthesis of Heteroaromatic Derivatives of Piperazin-1-yl-1H-indazole (17-20) and 1,3-Dihydro-2H-benzimidazol-2-one (21-23) General procedure: A mixture of 7-(1-piperazinyl)-1H-indazole hydrochloride or 4-(piperazin-1-yl)-1,3-dihydro-2H-benzimidazol-2-one hydrochloride, and appropriate (2-chloromethyl)-heterocyclic or chloro-heterocyclic derivatives, potassium carbonate, and a catalytic amount of potassium iodide 10mL of isopropanol were stirred at 80°C for 72h. The reaction mixture was purified by column chromatography over silica gel using dichloromethane/methanol (9/1, v/v) as eluent.
96% With potassium carbonate; potassium iodide In isopropanol at 80℃; for 72h; General Procedure for the Synthesis of Heteroaromatic Derivatives of Piperazin-1-yl-1H-indazole (17-20) and 1,3-Dihydro-2H-benzimidazol-2-one (21-23) General procedure: A mixture of 7-(1-piperazinyl)-1H-indazole hydrochloride or 4-(piperazin-1-yl)-1,3-dihydro-2H-benzimidazol-2-one hydrochloride, and appropriate (2-chloromethyl)-heterocyclic or chloro-heterocyclic derivatives, potassium carbonate, and a catalytic amount of potassium iodide 10mL of isopropanol were stirred at 80°C for 72h. The reaction mixture was purified by column chromatography over silica gel using dichloromethane/methanol (9/1, v/v) as eluent.
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