Home Cart 0 Sign in  
X

[ CAS No. 61977-29-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 61977-29-5
Chemical Structure| 61977-29-5
Chemical Structure| 61977-29-5
Structure of 61977-29-5 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 61977-29-5 ]

Related Doc. of [ 61977-29-5 ]

Alternatived Products of [ 61977-29-5 ]

Product Details of [ 61977-29-5 ]

CAS No. :61977-29-5 MDL No. :MFCD00125033
Formula : C7H4ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :SJAPSPJRTQCDNO-UHFFFAOYSA-N
M.W : 169.57 Pubchem ID :2781852
Synonyms :

Calculated chemistry of [ 61977-29-5 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.84
TPSA : 46.0 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) : -6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.55
Log Po/w (XLOGP3) : 1.77
Log Po/w (WLOGP) : 1.77
Log Po/w (MLOGP) : 1.84
Log Po/w (SILICOS-IT) : 2.68
Consensus Log Po/w : 1.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.61
Solubility : 0.414 mg/ml ; 0.00244 mol/l
Class : Soluble
Log S (Ali) : -2.35
Solubility : 0.751 mg/ml ; 0.00443 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.43
Solubility : 0.0629 mg/ml ; 0.000371 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.47

Safety of [ 61977-29-5 ]

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

Application In Synthesis of [ 61977-29-5 ]

* 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.

  • Upstream synthesis route of [ 61977-29-5 ]
  • Downstream synthetic route of [ 61977-29-5 ]

[ 61977-29-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 61977-29-5 ]
  • [ 16263-54-0 ]
YieldReaction ConditionsOperation in experiment
79% at 150℃; for 0.5 h; Microwave irradiation 4)
Preparation of 3,6-dichlorobenzisoxazole
3-hydroxy-6-chloro-benzisoxazole (6g, 35 mmol), 20 ml of phosphorus oxychloride, and 1 ml of Et3N are placed in a microwave reactor.
A reaction is carried out at 150°C for 0.5 hour and is evaporated to remove phosphorus oxychloride.
The residue is diluted with 20 ml of dichloromethane, and thereto is added 20g of an ice-water mixture.
The mixture is stirred and the organic phase is separated.
The aqueous phase is extracted successively with dichloromethane (20ml*2) and the dichloromethane layer is combined, washed with 20 ml of saturated saline, dried over anhydrous MgSO4, evaporated to dryness, and subjected to a separation on a column of alumina (200-300 mesh), eluting with dichloromethane:methanol=200:1, to obtain 5.2g of 3,6-dichlorobenzisoxazole, with a yield of 79percent.
79% With triethylamine; trichlorophosphate In dichloromethane at 150℃; for 0.5 h; Microwave irradiation 3-hydroxy-6-chlorobenzisoxazole (6 g, 35 mmol), 20 ml of phosphoryl chloride, 1 ml of Et3N were placed in a microwave reactor and reacted at 150 ° C. for 0.5 h, phosphoryl chloride was distilled off, Was diluted with 20 ml of dichloromethane, 20 g of an ice water mixture was added, the organic phase was separated, the aqueous phase was subsequently extracted with 20 ml * 2 of dichloromethane, the dichloromethane layer was combined, washed with 20 ml of saturated brine , Dried over anhydrous MgSO 4, evaporated to dryness, separated by alumina (200-300 mesh) column chromatography and eluted with dichloromethane: methanol = 200: 1 to give 5.2 g of 3,6-dichlorobenzisoxazole. Yield is 79percent.
Reference: [1] Patent: EP2322520, 2011, A1, . Location in patent: Page/Page column 12
[2] Patent: JP5714152, 2015, B2, . Location in patent: Paragraph 0068; 0071
[3] Chemische Berichte, 1967, vol. 100, # 10, p. 3326 - 3330
  • 2
  • [ 61977-29-5 ]
  • [ 16263-54-0 ]
Reference: [1] Journal of Medicinal Chemistry, 1986, vol. 29, # 3, p. 359 - 369
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 61977-29-5 ]

Chlorides

Chemical Structure| 178748-22-6

[ 178748-22-6 ]

4-Chloro-1,2-benzisoxazol-3(2H)-one

Similarity: 0.92

Chemical Structure| 51294-56-5

[ 51294-56-5 ]

7-Chlorobenzo[d]isoxazol-3(2H)-one

Similarity: 0.92

Chemical Structure| 61799-78-8

[ 61799-78-8 ]

4-Chloro-N,2-dihydroxybenzamide

Similarity: 0.84

Amides

Chemical Structure| 178748-22-6

[ 178748-22-6 ]

4-Chloro-1,2-benzisoxazol-3(2H)-one

Similarity: 0.92

Chemical Structure| 51294-56-5

[ 51294-56-5 ]

7-Chlorobenzo[d]isoxazol-3(2H)-one

Similarity: 0.92

Chemical Structure| 723232-74-4

[ 723232-74-4 ]

5-(Aminomethyl)benzo[d]isoxazol-3(2H)-one

Similarity: 0.86

Chemical Structure| 65685-49-6

[ 65685-49-6 ]

5-Methylbenzo[d]isoxazol-3(2H)-one

Similarity: 0.86

Chemical Structure| 36238-83-2

[ 36238-83-2 ]

7-Methylbenzo[d]isoxazol-3(2H)-one

Similarity: 0.86

Related Parent Nucleus of
[ 61977-29-5 ]

Benzisoxazoles

Chemical Structure| 178748-22-6

[ 178748-22-6 ]

4-Chloro-1,2-benzisoxazol-3(2H)-one

Similarity: 0.92

Chemical Structure| 51294-56-5

[ 51294-56-5 ]

7-Chlorobenzo[d]isoxazol-3(2H)-one

Similarity: 0.92

Chemical Structure| 723232-74-4

[ 723232-74-4 ]

5-(Aminomethyl)benzo[d]isoxazol-3(2H)-one

Similarity: 0.86

Chemical Structure| 65685-49-6

[ 65685-49-6 ]

5-Methylbenzo[d]isoxazol-3(2H)-one

Similarity: 0.86

Chemical Structure| 36238-83-2

[ 36238-83-2 ]

7-Methylbenzo[d]isoxazol-3(2H)-one

Similarity: 0.86