Home Cart 0 Sign in  

[ CAS No. 1272673-95-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1272673-95-6
Chemical Structure| 1272673-95-6
Structure of 1272673-95-6 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1272673-95-6 ]

Related Doc. of [ 1272673-95-6 ]

Alternatived Products of [ 1272673-95-6 ]

Product Details of [ 1272673-95-6 ]

CAS No. :1272673-95-6 MDL No. :MFCD26407208
Formula : C13H14BrClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :FXROXSUQZAKVRP-UHFFFAOYSA-N
M.W : 345.62 Pubchem ID :67052964
Synonyms :

Calculated chemistry of [ 1272673-95-6 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.15
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 80.92
TPSA : 57.25 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 4.24
Log Po/w (WLOGP) : 3.81
Log Po/w (MLOGP) : 2.52
Log Po/w (SILICOS-IT) : 2.19
Consensus Log Po/w : 2.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.82
Solubility : 0.00525 mg/ml ; 0.0000152 mol/l
Class : Moderately soluble
Log S (Ali) : -5.15
Solubility : 0.00243 mg/ml ; 0.00000703 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.26
Solubility : 0.019 mg/ml ; 0.0000551 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.32

Safety of [ 1272673-95-6 ]

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

Application In Synthesis of [ 1272673-95-6 ]

* 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 [ 1272673-95-6 ]
  • Downstream synthetic route of [ 1272673-95-6 ]

[ 1272673-95-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1272673-94-5 ]
  • [ 1272673-95-6 ]
YieldReaction ConditionsOperation in experiment
70% With hydrogenchloride; water In ethanol for 18 h; Reflux A solution of ethyl 3-(acetylamino)-1 -(4-bromophenyl)-1 H-pyrrole-2- carboxylate (Intermediate 2) (7.91 g, 22.52 mmol) and concentrated HCI (9 mL, 1 10 mmol) in ethanol (300 mL) was refluxed for 18h before being concentrated under reduced pressure. The crude solid was triturated in CH3CN and the solid filtrated and dried to give the desired compound ethyl 3-amino-1 -(4-bromophenyl)-1 H-pyrrole-2- carboxylate (5.45 g, 15.77 mmol, 70.0 percent yield) as a white solid. LCMS: (M+H)+ : 309, 31 1 ; Rt: 3.17 min.
54.8% With hydrogenchloride In ethanol; water for 2 h; Reflux A solution of ethyl 3-(acetylamino)-1-(4-bromophenyl)-1 H-pyrrole-2-carboxylate (Intermediate 2; 1.15 g, 3.27 mmol) and concentrated HCI (4 mL, 48.7 mmol) in ethanol (50 mL) was refluxed for 2 hours before being concentrated under reduced pressure. The crude solid was triturated in hot CH3CN and the solid filtered and dried to give the desired compound ethyl 3-amino-1 -(4-bromophenyl)-1 H-pyrrole-2- carboxylate hydrochloride (0.62 g, 1.79 mmol, 54.8 percent yield) as a white solid.LCMS: (M+H)+ = 309, 31 1 ; Rt= 3.19 min.
Reference: [1] Patent: WO2011/29855, 2011, A1, . Location in patent: Page/Page column 63
[2] ACS Medicinal Chemistry Letters, 2013, vol. 4, # 7, p. 632 - 636
[3] Patent: WO2011/138307, 2011, A1, . Location in patent: Page/Page column 39
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1272673-95-6 ]

Aryls

Chemical Structure| 2521-91-7

[ 2521-91-7 ]

Ethyl 2-((3-bromophenyl)amino)acetate

Similarity: 0.77

Chemical Structure| 197846-82-5

[ 197846-82-5 ]

4-(3-Bromophenyl)morpholine

Similarity: 0.68

Chemical Structure| 30483-75-1

[ 30483-75-1 ]

4-(4-Bromophenyl)morpholine

Similarity: 0.68

Chemical Structure| 1226361-85-8

[ 1226361-85-8 ]

5-(4-Bromophenyl)-1H-pyrrole-2-carboxylic acid

Similarity: 0.67

Chemical Structure| 87698-82-6

[ 87698-82-6 ]

4-(2-Bromophenyl)morpholine

Similarity: 0.66

Bromides

Chemical Structure| 16732-70-0

[ 16732-70-0 ]

Ethyl 5-bromo-1H-indole-2-carboxylate

Similarity: 0.78

Chemical Structure| 16732-69-7

[ 16732-69-7 ]

Ethyl 7-bromo-1H-indole-2-carboxylate

Similarity: 0.78

Chemical Structure| 2521-91-7

[ 2521-91-7 ]

Ethyl 2-((3-bromophenyl)amino)acetate

Similarity: 0.77

Chemical Structure| 372089-59-3

[ 372089-59-3 ]

Methyl 6-bromo-1H-indole-2-carboxylate

Similarity: 0.77

Chemical Structure| 103858-52-2

[ 103858-52-2 ]

Ethyl 4-bromo-1H-indole-2-carboxylate

Similarity: 0.77

Esters

Chemical Structure| 16732-70-0

[ 16732-70-0 ]

Ethyl 5-bromo-1H-indole-2-carboxylate

Similarity: 0.78

Chemical Structure| 16732-69-7

[ 16732-69-7 ]

Ethyl 7-bromo-1H-indole-2-carboxylate

Similarity: 0.78

Chemical Structure| 2521-91-7

[ 2521-91-7 ]

Ethyl 2-((3-bromophenyl)amino)acetate

Similarity: 0.77

Chemical Structure| 372089-59-3

[ 372089-59-3 ]

Methyl 6-bromo-1H-indole-2-carboxylate

Similarity: 0.77

Chemical Structure| 103858-52-2

[ 103858-52-2 ]

Ethyl 4-bromo-1H-indole-2-carboxylate

Similarity: 0.77

Amines

Chemical Structure| 2521-91-7

[ 2521-91-7 ]

Ethyl 2-((3-bromophenyl)amino)acetate

Similarity: 0.77

Chemical Structure| 252932-49-3

[ 252932-49-3 ]

Ethyl 3-amino-1H-pyrrole-2-carboxylate hydrochloride

Similarity: 0.76

Chemical Structure| 67318-12-1

[ 67318-12-1 ]

Ethyl 4-amino-1H-pyrrole-2-carboxylate

Similarity: 0.74

Chemical Structure| 252932-48-2

[ 252932-48-2 ]

Ethyl 3-amino-1H-pyrrole-2-carboxylate

Similarity: 0.74

Chemical Structure| 230646-11-4

[ 230646-11-4 ]

Ethyl 3-amino-4,5-dimethyl-1H-pyrrole-2-carboxylate

Similarity: 0.68

Related Parent Nucleus of
[ 1272673-95-6 ]

Pyrroles

Chemical Structure| 252932-49-3

[ 252932-49-3 ]

Ethyl 3-amino-1H-pyrrole-2-carboxylate hydrochloride

Similarity: 0.76

Chemical Structure| 1196-90-3

[ 1196-90-3 ]

Methyl 4-bromo-1-methyl-1H-pyrrole-2-carboxylate

Similarity: 0.75

Chemical Structure| 67318-12-1

[ 67318-12-1 ]

Ethyl 4-amino-1H-pyrrole-2-carboxylate

Similarity: 0.74

Chemical Structure| 252932-48-2

[ 252932-48-2 ]

Ethyl 3-amino-1H-pyrrole-2-carboxylate

Similarity: 0.74

Chemical Structure| 433267-55-1

[ 433267-55-1 ]

Ethyl 4-bromo-1H-pyrrole-2-carboxylate

Similarity: 0.74