Home Cart 0 Sign in  
X

[ CAS No. 1296950-66-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1296950-66-7
Chemical Structure| 1296950-66-7
Chemical Structure| 1296950-66-7
Structure of 1296950-66-7 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1296950-66-7 ]

Related Doc. of [ 1296950-66-7 ]

Alternatived Products of [ 1296950-66-7 ]

Product Details of [ 1296950-66-7 ]

CAS No. :1296950-66-7 MDL No. :MFCD18909573
Formula : C10H7BrN2O Boiling Point : -
Linear Structure Formula :- InChI Key :ACZBTKDTNZGKAF-UHFFFAOYSA-N
M.W : 251.08 Pubchem ID :69085329
Synonyms :

Calculated chemistry of [ 1296950-66-7 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 57.54
TPSA : 55.98 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) : -6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.6
Log Po/w (XLOGP3) : 1.75
Log Po/w (WLOGP) : 2.1
Log Po/w (MLOGP) : 1.64
Log Po/w (SILICOS-IT) : 2.23
Consensus Log Po/w : 1.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.96
Solubility : 0.274 mg/ml ; 0.00109 mol/l
Class : Soluble
Log S (Ali) : -2.54
Solubility : 0.72 mg/ml ; 0.00287 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.15
Solubility : 0.0179 mg/ml ; 0.0000713 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.42

Safety of [ 1296950-66-7 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1296950-66-7 ]

* 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 [ 1296950-66-7 ]

[ 1296950-66-7 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 1296950-66-7 ]
  • [ 1429790-77-1 ]
  • [ 1429790-70-4 ]
YieldReaction ConditionsOperation in experiment
With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium carbonate In 1,4-dioxane at 130℃; for 0.416667h; Microwave irradiation; 26.c (+)-9-[4-(3-chloro-7-quinolinyl)-2,6-difluorophenyl]methyl}-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecane-3,8-dione General procedure: A 5 mL microwave vial equipped with a stirbar was charged with 7-bromo-3-chloroquinoline (152 mg, 0.629 mmol) and PdCI2(dppf)-CH2CI2 adduct (29.9 mg, 0.037 mmol). The solids were taken up in 1 ,4-dioxane (0.546 mL) and treated with a 0.338M 1 ,4-dioxane solution of 4-cyclopropyl-9-(2,6-difluoro-4-(4,4,5,5-tetramethyl-1 ,3,2-dioxaborolan-2-yl)benzyl)-1-oxa-4,9-diazaspiro[5.5]undecane-3,8-dione (1.55 mL, 0.524 mmol). The mixture was treated with 2M aq potassium carbonate (0.524 mL, 1.048mmol). The vial was sealed and the mixture subjected to microwave irradiation at130 °Cfor2S mm on very high absorption setting (Biotage Initiator 60). The mixture was then cooled to room temperature and partitioned between 15 mL each of chloroform and saturated aq sodium bicarbonate. The mixture was separated, the organic layer isolated, and the aqueous layer re-extracted with an additional 15 mL chloroform. The organicswere then pooled, dried over sodium sulfate, filtered, and concentrated to a residue. The residue was purified by flash chromatography (0.3-5.5% methanol:dichloromethane). Fractions containing the desired material were pooled and concentrated to a residue which was then resolved by chiral HPLC (Chiralpak AS-H, 95:5 acetonitrile:methanol) to afford title compound in 100% ee as a white solid (58 mg, 0.112 mmol, 21% yield). c) (±)-7-(4-((4-cyclopropylC-3,8-d ioxo-1 -oxa-4, 9-diazaspiro[5 .5]undecan-9-yl)methyl)-3,5-difluorophenyl)quinoline-3-carboxamideFollowing the procedure described in Example 7c with 7-bromoquinolin-3- carboxamide afforded the title product (37% yield). MS(ES)+ m/e 521.2 [M+H]+.
  • 2
  • [ 59278-65-8 ]
  • [ 1296950-66-7 ]
  • 3
  • [ 1375108-40-9 ]
  • [ 1296950-66-7 ]
YieldReaction ConditionsOperation in experiment
With sulfuric acid; acetic acid at 90℃; 26.b 7-bromoquinolin-3-carboxamide A 40 mL reaction vial equipped with a stirbar was charged with 7-bromoquinoline- 3-carbonitrile (200 mg, 0.858 mmol). The solid material was taken up in acetic acid (4 mL), treated with sulfuric acid (229 p1, 4.29 mmol), and the resulting mixture stirred overnight at 90 °C. The mixture was then cooled to room temperature and carefullyneutralized with -20 mL saturated aqueous sodium carbonate solution. The resulting white precipitate was collected by suction filtration to afford crude material used in the next step without further purification (176 mg, 0.701 mmol, 82% yield). MS(ES)+ m/e 250.8 [M+H]+.
  • 4
  • [ 1226762-74-8 ]
  • [ 1296950-66-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sodium hydroxide / methanol / 18 h / 110 °C / Microwave irradiation; Sealed tube 2: chloroformic acid ethyl ester; triethylamine / tetrahydrofuran / 0.17 h / 0 °C
  • 5
  • 7-bromoquinoline-3-carboxylic acid [ No CAS ]
  • [ 1296950-66-7 ]
YieldReaction ConditionsOperation in experiment
76% Stage #1: 7-bromoquinoline-3-carboxylic acid With chloroformic acid ethyl ester; triethylamine In tetrahydrofuran at 0℃; for 0.166667h; Stage #2: With ammonia In tetrahydrofuran; 1,4-dioxane 19.b b) 7-bromoquinoline-3-carboxamide b) 7-bromoquinoline-3-carboxamideTo a 0 °C solution of 7-bromoquinoline-3-carboxylic acid (500 mg, 1.984 mmol)tetrahydrofuran (20 mL) was added ethyl chloroformate (0.451 mL, 4.70 mmol) followedtriethylamine (0.7 19 mL, 5.16 mmol). The mixture was stirred for 10 minutes after whichtime the solid precipitate was filtered off. To the filtrate was added 0.5 M ammonia in dioxane (20 mL) and the resulting mixture was stirred at room temperature for 1 h. The solvents were evaporated under reduced pressure and the resulting white solid was washed with water on a filter to afford the title compound (398 mg, 76%). MS(ES)+ mle 251 [M+H].
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1296950-66-7 ]

Bromides

Chemical Structure| 1296950-96-3

[ 1296950-96-3 ]

6-Bromoquinoline-3-carboxamide

Similarity: 0.98

Chemical Structure| 1823338-54-0

[ 1823338-54-0 ]

5-Bromoquinoline-8-carboxamide

Similarity: 0.96

Chemical Structure| 1823931-71-0

[ 1823931-71-0 ]

6-Bromoquinoline-8-carboxamide

Similarity: 0.94

Chemical Structure| 1211596-82-5

[ 1211596-82-5 ]

4-Bromo-1H-indole-7-carboxamide

Similarity: 0.93

Chemical Structure| 860624-91-5

[ 860624-91-5 ]

5-bromo-1H-indole-7-carboxamide

Similarity: 0.91

Amides

Chemical Structure| 1296950-96-3

[ 1296950-96-3 ]

6-Bromoquinoline-3-carboxamide

Similarity: 0.98

Chemical Structure| 1823338-54-0

[ 1823338-54-0 ]

5-Bromoquinoline-8-carboxamide

Similarity: 0.96

Chemical Structure| 1823931-71-0

[ 1823931-71-0 ]

6-Bromoquinoline-8-carboxamide

Similarity: 0.94

Chemical Structure| 1211596-82-5

[ 1211596-82-5 ]

4-Bromo-1H-indole-7-carboxamide

Similarity: 0.93

Chemical Structure| 860624-91-5

[ 860624-91-5 ]

5-bromo-1H-indole-7-carboxamide

Similarity: 0.91

Amines

Chemical Structure| 1296950-96-3

[ 1296950-96-3 ]

6-Bromoquinoline-3-carboxamide

Similarity: 0.98

Chemical Structure| 1823338-54-0

[ 1823338-54-0 ]

5-Bromoquinoline-8-carboxamide

Similarity: 0.96

Chemical Structure| 1823931-71-0

[ 1823931-71-0 ]

6-Bromoquinoline-8-carboxamide

Similarity: 0.94

Chemical Structure| 1211596-82-5

[ 1211596-82-5 ]

4-Bromo-1H-indole-7-carboxamide

Similarity: 0.93

Chemical Structure| 860624-91-5

[ 860624-91-5 ]

5-bromo-1H-indole-7-carboxamide

Similarity: 0.91

Related Parent Nucleus of
[ 1296950-66-7 ]

Quinolines

Chemical Structure| 1296950-96-3

[ 1296950-96-3 ]

6-Bromoquinoline-3-carboxamide

Similarity: 0.98

Chemical Structure| 1823338-54-0

[ 1823338-54-0 ]

5-Bromoquinoline-8-carboxamide

Similarity: 0.96

Chemical Structure| 1823931-71-0

[ 1823931-71-0 ]

6-Bromoquinoline-8-carboxamide

Similarity: 0.94

Chemical Structure| 1823954-00-2

[ 1823954-00-2 ]

7-Bromoquinoline-8-carboxamide

Similarity: 0.89