Home Cart 0 Sign in  
X

[ CAS No. 143878-29-9 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 143878-29-9
Chemical Structure| 143878-29-9
Chemical Structure| 143878-29-9
Structure of 143878-29-9 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 143878-29-9 ]

Related Doc. of [ 143878-29-9 ]

Alternatived Products of [ 143878-29-9 ]

Product Details of [ 143878-29-9 ]

CAS No. :143878-29-9 MDL No. :MFCD22381061
Formula : C12H12ClNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :LCPRNYGRYCDBOM-UHFFFAOYSA-N
M.W : 269.68 Pubchem ID :10635698
Synonyms :

Calculated chemistry of [ 143878-29-9 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 66.39
TPSA : 64.63 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) : -6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.1
Log Po/w (XLOGP3) : 1.58
Log Po/w (WLOGP) : 1.83
Log Po/w (MLOGP) : 1.57
Log Po/w (SILICOS-IT) : 2.57
Consensus Log Po/w : 1.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.49
Solubility : 0.872 mg/ml ; 0.00324 mol/l
Class : Soluble
Log S (Ali) : -2.55
Solubility : 0.764 mg/ml ; 0.00283 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.77
Solubility : 0.0458 mg/ml ; 0.00017 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 143878-29-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 143878-29-9 ]

* 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 [ 143878-29-9 ]
  • Downstream synthetic route of [ 143878-29-9 ]

[ 143878-29-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 143878-29-9 ]
  • [ 123654-26-2 ]
YieldReaction ConditionsOperation in experiment
89.8% at 90℃; for 8 h; The resulting intermediate 7 (30 g, 0.11 mol), water (150 mL),Propylene glycol monomethyl ether (36mL) and 50percent sodium hydroxide solution (90mL), slowly heated to 90 ° C with stirring, the same temperature for 8h, the reaction was monitored by TLC. After the reaction is completed,Cooled to 5 ° C with ice bath and stirred for 2h, filtered with suction,The filter cake was washed with an appropriate amount of water added to 500mL single-necked flask,Water (210 mL) and propylene glycol monomethyl ether (35 mL) were added,The temperature of the reaction solution was raised to 80 ° C and the reaction solution became homogeneous.Dilute dilute hydrochloric acid, adjust pH to about 3, precipitated solid.After cooling to 10 ° C, stirring was continued for 2h. Suction filtration,The filter cake was washed with an appropriate amount of water and dried to give an off-white solid,Yield 20.8g, yield 89.8percent, purity 99percent
Reference: [1] Chemical and Pharmaceutical Bulletin, 1998, vol. 46, # 1, p. 42 - 52
[2] Patent: CN107337658, 2017, A, . Location in patent: Paragraph 0051; 0052
[3] Patent: WO2017/137910, 2017, A1,
  • 2
  • [ 143878-29-9 ]
  • [ 179474-81-8 ]
Reference: [1] Patent: WO2017/137910, 2017, A1,
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 143878-29-9 ]

Chlorides

Chemical Structure| 24190-77-0

[ 24190-77-0 ]

Methyl 4-acetamido-5-chloro-2-hydroxybenzoate

Similarity: 0.90

Chemical Structure| 123654-26-2

[ 123654-26-2 ]

4-Amino-5-chloro-2,3-dihydrobenzofuran-7-carboxylic acid

Similarity: 0.87

Chemical Structure| 141761-83-3

[ 141761-83-3 ]

Methyl 6-chloro-4-methyl-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-8-carboxylate

Similarity: 0.82

Chemical Structure| 134372-47-7

[ 134372-47-7 ]

6-Chloro-3,4-dihydro-2H-benzo[b][1,4]oxazine-8-carboxylic acid

Similarity: 0.81

Chemical Structure| 4093-31-6

[ 4093-31-6 ]

Methyl 4-acetamido-5-chloro-2-methoxybenzoate

Similarity: 0.81

Amides

Chemical Structure| 24190-77-0

[ 24190-77-0 ]

Methyl 4-acetamido-5-chloro-2-hydroxybenzoate

Similarity: 0.90

Chemical Structure| 141761-83-3

[ 141761-83-3 ]

Methyl 6-chloro-4-methyl-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-8-carboxylate

Similarity: 0.82

Chemical Structure| 4093-31-6

[ 4093-31-6 ]

Methyl 4-acetamido-5-chloro-2-methoxybenzoate

Similarity: 0.81

Chemical Structure| 1350475-36-3

[ 1350475-36-3 ]

N-(2-Chloro-4-formyl-5-hydroxyphenyl)acetamide

Similarity: 0.80

Chemical Structure| 123040-79-9

[ 123040-79-9 ]

6-Chloro-4-methyl-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-8-carboxylic acid

Similarity: 0.80

Esters

Chemical Structure| 24190-77-0

[ 24190-77-0 ]

Methyl 4-acetamido-5-chloro-2-hydroxybenzoate

Similarity: 0.90

Chemical Structure| 141761-83-3

[ 141761-83-3 ]

Methyl 6-chloro-4-methyl-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-8-carboxylate

Similarity: 0.82

Chemical Structure| 4093-31-6

[ 4093-31-6 ]

Methyl 4-acetamido-5-chloro-2-methoxybenzoate

Similarity: 0.81

Chemical Structure| 139329-90-1

[ 139329-90-1 ]

Ethyl 3-acetamido-5-chloro-2-hydroxybenzoate

Similarity: 0.80

Chemical Structure| 1082040-57-0

[ 1082040-57-0 ]

Methyl 6-chloro-1H-indole-4-carboxylate

Similarity: 0.75

Amines

Chemical Structure| 24190-77-0

[ 24190-77-0 ]

Methyl 4-acetamido-5-chloro-2-hydroxybenzoate

Similarity: 0.90

Chemical Structure| 123654-26-2

[ 123654-26-2 ]

4-Amino-5-chloro-2,3-dihydrobenzofuran-7-carboxylic acid

Similarity: 0.87

Chemical Structure| 4093-31-6

[ 4093-31-6 ]

Methyl 4-acetamido-5-chloro-2-methoxybenzoate

Similarity: 0.81

Chemical Structure| 1350475-36-3

[ 1350475-36-3 ]

N-(2-Chloro-4-formyl-5-hydroxyphenyl)acetamide

Similarity: 0.80

Chemical Structure| 139329-90-1

[ 139329-90-1 ]

Ethyl 3-acetamido-5-chloro-2-hydroxybenzoate

Similarity: 0.80

Related Parent Nucleus of
[ 143878-29-9 ]

Benzofurans

Chemical Structure| 123654-26-2

[ 123654-26-2 ]

4-Amino-5-chloro-2,3-dihydrobenzofuran-7-carboxylic acid

Similarity: 0.87

Chemical Structure| 29512-49-0

[ 29512-49-0 ]

6'-(Diethylamino)-3'-methyl-2'-(phenylamino)-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one

Similarity: 0.64

Chemical Structure| 20526-97-0

[ 20526-97-0 ]

3-(4-Chlorobenzylidene)isobenzofuran-1(3H)-one

Similarity: 0.64

Chemical Structure| 83528-03-4

[ 83528-03-4 ]

5-Aminobenzofuran-2(3H)-one

Similarity: 0.63

Chemical Structure| 89331-94-2

[ 89331-94-2 ]

6'-(Dibutylamino)-3'-methyl-2'-(phenylamino)-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one

Similarity: 0.63