Home Cart 0 Sign in  
X

[ CAS No. 953421-72-2 ]

{[proInfo.proName]} ,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 953421-72-2
Chemical Structure| 953421-72-2
Chemical Structure| 953421-72-2
Structure of 953421-72-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Bulk Inquiry Add To Cart

Quality Control of [ 953421-72-2 ]

Related Doc. of [ 953421-72-2 ]

SDS
Alternatived Products of [ 953421-72-2 ]

Product Details of [ 953421-72-2 ]

CAS No. :953421-72-2 MDL No. :MFCD21604719
Formula : C9H5BrClN Boiling Point : -
Linear Structure Formula :- InChI Key :N/A
M.W :242.50 g/mol Pubchem ID :-
Synonyms :

Calculated chemistry of of [ 953421-72-2 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.45
TPSA : 12.89 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.31
Log Po/w (XLOGP3) : 3.42
Log Po/w (WLOGP) : 3.65
Log Po/w (MLOGP) : 2.85
Log Po/w (SILICOS-IT) : 3.76
Consensus Log Po/w : 3.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.11
Solubility : 0.0186 mg/ml ; 0.0000768 mol/l
Class : Moderately soluble
Log S (Ali) : -3.37
Solubility : 0.103 mg/ml ; 0.000426 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.17
Solubility : 0.00162 mg/ml ; 0.00000668 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.44

Safety of [ 953421-72-2 ]

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

Application In Synthesis of [ 953421-72-2 ]

* 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 [ 953421-72-2 ]

[ 953421-72-2 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 34784-06-0 ]
  • [ 953421-72-2 ]
YieldReaction ConditionsOperation in experiment
<strong>[34784-06-0]7-chloroisoquinoline</strong> (9 g, 55.0 mmol, 1.0 equiv)[mixture of 7-isoquinoline 3-5a and 8-isoquinoline 3-5b (a/b=3/2)]was dissolved in nitrobenzene (180 mL) and heated at 180 C. Bromine was added dropwise to this dark orange solution (3.11 ml, 60.5 mmol, 1.1 equiv.). The reaction mixture was stirred at 180 C. for 10 hours. LCMS showed that almost complete conversion. The reaction mixture was cooled to room temperature, 2M HCl in Et2O (30 mL) was added, followed by dilution with Et2O and Hexane. The precipitate was collected then taken up with EtOAc (200 mL), neutralized with saturated Na2CO3, and separated. The organic layer was dried over Na2SO4, filtered and concentrated. The crude residue was purified with silica gel chromatography (EtOAc/Hexane=0->30%) to give the title product 3-4. LRMS m/z (M+H) 242.2 found, 241.9 required.
  • 2
  • [ 953421-72-2 ]
  • [ 953421-73-3 ]
YieldReaction ConditionsOperation in experiment
With 3-chloro-benzenecarboperoxoic acid; In dichloromethane; at 20℃; <strong>[953421-72-2]4-bromo-7-chloroisoquinoline</strong> (3-6)(1 g, 4.12 mmol, 1.0 equiv.) was dissolved in anhydrous CH2Cl2 (8.2 mL) and treated with mCPBA (1.622 g, 9.40 mmol, 2.3 equiv.). The reaction mixture was stirred at room temperature, forming 3-7 as a white precipitate. Following dilution with Et2O, the solid was collected and used without further purification in the next step. LRMS m/z (M+H) 260.1 found, 259.9 required.
  • 3
  • [ 953421-72-2 ]
  • 7-chloroisoquinolin-4-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
88% With sodium azide; copper(II) sulfate heptahydrate; sodium carbonate; sodium L-ascorbate; L-proline; In water; N,N-dimethyl-formamide; at 85℃;Inert atmosphere; General procedure: Under argon atmospherethe appropriate bromo isoquinolin (1 eq.), L-proline (0.1 eq.), sodiumazide (1.3 eq.) and sodium carbonate (1.3 eq.)was dissolved ina 2:1 mixture of DMF and water. Subsequently, sodium ascorbate(1.3 eq.) and copper sulfate hepta hydrate (1 eq.) were added andthe reaction mixture was stirred over night at 85 C. After fullconversion (LCMS control) the mixture was cooled to room temperatureand EtOAc and sat. aqueous NaHCO3 solution were added.The mixture was extracted with EtOAc (3x), the combined organiclayers were dried over sodium sulfate and concentrated underreduced pressure to obtain the crude. The obtained products wereused as obtained without further purification.
  • 4
  • [ 953421-72-2 ]
  • 4-azido-7-chloroisoquinoline [ No CAS ]
  • 5
  • [ 953421-72-2 ]
  • 4-(1-(7-chloroisoquinolin-4-yl)-1H-1,2,3-triazol-4-yl)benzoic acid [ No CAS ]
Historical Records

Related Functional Groups of
[ 953421-72-2 ]

Chlorides

Chemical Structure| 1215767-86-4

[ 1215767-86-4 ]

4-Bromo-8-chloroisoquinoline

Similarity: 0.95

Chemical Structure| 1256787-17-3

[ 1256787-17-3 ]

4-Bromo-5-chloroisoquinoline

Similarity: 0.95

Chemical Structure| 13669-65-3

[ 13669-65-3 ]

3-Bromo-6-chloroquinoline

Similarity: 0.92

Chemical Structure| 84973-05-7

[ 84973-05-7 ]

3-Bromo-7-chloroquinoline

Similarity: 0.90

Chemical Structure| 1416440-62-4

[ 1416440-62-4 ]

3-Bromo-5-chloroquinoline

Similarity: 0.88

Bromides

Chemical Structure| 1215767-86-4

[ 1215767-86-4 ]

4-Bromo-8-chloroisoquinoline

Similarity: 0.95

Chemical Structure| 1256787-17-3

[ 1256787-17-3 ]

4-Bromo-5-chloroisoquinoline

Similarity: 0.95

Chemical Structure| 13669-65-3

[ 13669-65-3 ]

3-Bromo-6-chloroquinoline

Similarity: 0.92

Chemical Structure| 84973-05-7

[ 84973-05-7 ]

3-Bromo-7-chloroquinoline

Similarity: 0.90

Chemical Structure| 1416440-62-4

[ 1416440-62-4 ]

3-Bromo-5-chloroquinoline

Similarity: 0.88

Related Parent Nucleus of
[ 953421-72-2 ]

Isoquinolines

Chemical Structure| 1215767-86-4

[ 1215767-86-4 ]

4-Bromo-8-chloroisoquinoline

Similarity: 0.95

Chemical Structure| 1256787-17-3

[ 1256787-17-3 ]

4-Bromo-5-chloroisoquinoline

Similarity: 0.95

Chemical Structure| 927801-25-0

[ 927801-25-0 ]

8-Bromo-5-chloroisoquinoline

Similarity: 0.87

Chemical Structure| 956003-79-5

[ 956003-79-5 ]

5-Bromo-8-chloroisoquinoline

Similarity: 0.87