[ CAS No. 1218790-30-7 ] {[proInfo.proName]}

Name: 1218790-30-7|tert-Butyl 5-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate|95%
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SKU: A139055
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Quality Control of [ 1218790-30-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1218790-30-7 ]

SDS Specification

Alternatived Products of [ 1218790-30-7 ]

Product Details of [ 1218790-30-7 ]

CAS No. :	1218790-30-7	MDL No. :	MFCD15143612
Formula :	C₁₉H₂₅BClNO₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MRVFRFXOZGTHHX-UHFFFAOYSA-N
M.W :	377.67	Pubchem ID :	53217207
Synonyms :

Calculated chemistry of [ 1218790-30-7 ]

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.53
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	105.63
TPSA :	49.69 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.88
Log Po/w (WLOGP) :	4.38
Log Po/w (MLOGP) :	2.93
Log Po/w (SILICOS-IT) :	2.81
Consensus Log Po/w :	3.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.25
Solubility :	0.00213 mg/ml ; 0.00000565 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.66
Solubility :	0.000829 mg/ml ; 0.00000219 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.51
Solubility :	0.00116 mg/ml ; 0.00000307 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.52

Safety of [ 1218790-30-7 ]

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 [ 1218790-30-7 ]

* 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.

Upstream synthesis route of [ 1218790-30-7 ]
Downstream synthetic route of [ 1218790-30-7 ]

[ 1218790-30-7 ] Synthesis Path-Upstream 1~4

1
[ 1048039-49-1 ]
[ 25015-63-8 ]
[ 1218790-30-7 ]

Yield	Reaction Conditions	Operation in experiment
84%	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; triethylamine In toluene at 80℃; for 3 h; Inert atmosphere	Pd(dppf)Cl2 (29 mg,0.04 mmol, 3 molpercent) and tert-butyl 5-chloro-3-iodo-1H-indole-1-carboxylate 10 (500 mg, 1.32 mmol) were placed in a dry screwcapvessel with a septum. Then, dry toluene (6.5 mL) was added,and the mixture was degassed with argon (5 min). Dry triethylamine(0.7 mL) and 4,4,5,5-tetramethyl-1,3,2-dioxaborolane(0.3 mL, 2 mmol) were successively added to the mixture, whichwas then stirred at 80 C (preheated oil bath) for 3 h (monitoredby TLC). Subsequently the mixture was cooled to room temperatureand filtered through Celite. The filtrate was concentratedand the residue was purified by flash chromatography (eluent;hexane/ethyl acetate = 10/1) to obtain 418 mg of 11 (totalyield = 84percent). Characterization was in agreement with literaturedata.33,34 1H NMR (500 MHz, CDCl3) d 8.08 (d, J = 8.8 Hz, 1H), 8.00(s, 1H), 7.95 (d, J = 2.1 Hz, 1H), 7.26 (dd, J = 8.8, 2.1 Hz, 1H), 1.65(s, 9H), 1.38 (s, 12H).

Reference： [1] Bioorganic and Medicinal Chemistry, 2017, vol. 25, # 5, p. 1622 - 1629
[2] European Journal of Organic Chemistry, 2011, # 24, p. 4532 - 4535
[3] European Journal of Organic Chemistry, 2013, # 21, p. 4564 - 4569

2
[ 129822-48-6 ]
[ 73183-34-3 ]
[ 1218790-30-7 ]

Reference： [1] Organometallics, 2014, vol. 33, # 13, p. 3514 - 3522

3
[ 17422-32-1 ]
[ 1218790-30-7 ]

Reference： [1] European Journal of Organic Chemistry, 2011, # 24, p. 4532 - 4535
[2] European Journal of Organic Chemistry, 2013, # 21, p. 4564 - 4569
[3] Bioorganic and Medicinal Chemistry, 2017, vol. 25, # 5, p. 1622 - 1629

4
[ 85092-85-9 ]
[ 1218790-30-7 ]

[ 1218790-30-7 ] Synthesis Path-Downstream 1~7

1
[ 1048039-49-1 ]
[ 25015-63-8 ]
[ 1218790-30-7 ]

Yield	Reaction Conditions	Operation in experiment
84%	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; triethylamine; In toluene; at 80.0℃; for 3.0h;Inert atmosphere;	Pd(dppf)Cl2 (29 mg,0.04 mmol, 3 mol%) and tert-butyl 5-chloro-3-iodo-1H-indole-1-carboxylate 10 (500 mg, 1.32 mmol) were placed in a dry screwcapvessel with a septum. Then, dry toluene (6.5 mL) was added,and the mixture was degassed with argon (5 min). Dry triethylamine(0.7 mL) and 4,4,5,5-tetramethyl-1,3,2-dioxaborolane(0.3 mL, 2 mmol) were successively added to the mixture, whichwas then stirred at 80 C (preheated oil bath) for 3 h (monitoredby TLC). Subsequently the mixture was cooled to room temperatureand filtered through Celite. The filtrate was concentratedand the residue was purified by flash chromatography (eluent;hexane/ethyl acetate = 10/1) to obtain 418 mg of 11 (totalyield = 84%). Characterization was in agreement with literaturedata.33,34 1H NMR (500 MHz, CDCl3) d 8.08 (d, J = 8.8 Hz, 1H), 8.00(s, 1H), 7.95 (d, J = 2.1 Hz, 1H), 7.26 (dd, J = 8.8, 2.1 Hz, 1H), 1.65(s, 9H), 1.38 (s, 12H).

Reference： [1]Bioorganic and Medicinal Chemistry,2017,vol. 25,p. 1622 - 1629
[2]European Journal of Organic Chemistry,2011,p. 4532 - 4535
[3]European Journal of Organic Chemistry,2013,p. 4564 - 4569

2
[ 1218790-30-7 ]
[ 183438-24-6 ]
[ 1333469-88-7 ]

Reference： [1]European Journal of Organic Chemistry,2011,p. 4532 - 4535

3
[ 17422-32-1 ]
[ 1218790-30-7 ]

Reference： [1]European Journal of Organic Chemistry,2011,p. 4532 - 4535
[2]European Journal of Organic Chemistry,2013,p. 4564 - 4569
[3]Bioorganic and Medicinal Chemistry,2017,vol. 25,p. 1622 - 1629

4
[ 85092-85-9 ]
[ 1218790-30-7 ]

5
[ 3034-53-5 ]
[ 1218790-30-7 ]
[ 1448959-36-1 ]

Reference： [1]European Journal of Organic Chemistry,2013,p. 4564 - 4569

6
[ 129822-48-6 ]
[ 73183-34-3 ]
[ 1218790-30-7 ]

Reference： [1]Organometallics,2014,vol. 33,p. 3514 - 3522

7
[ 1218790-30-7 ]
[ 473401-83-1 ]
dimethyl 3,4-bis(1-(tert-butoxycarbonyl)-5-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
76%	With palladium diacetate; sodium carbonate; triphenylphosphine; In tetrahydrofuran; water; at 60.0℃;Inert atmosphere;	A mixture of dimethyl 3,4-dibromo-1H-pyrrole-2,5-dicarboxylate 8 (69 mg, 0.20 mmol),tert-butyl 5-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carbo xylate 11 (380 mg, 1.00 mmol) were dissolvedin 7 mL THF. Then, Na2CO3 (1.68 g, 15.85 mmol) in H2O(7.3 mL), PPh3 (60 mg, 0.229 mmol) and Pd(OAc)2 (17 mg,0.076 mmol) were added and the mixture was degassed withargon. The mixture was heated at 60 C overnight. Subsequently,after cooling to rt the product was extracted with dichloromethane.The organic layers were dried over Na2SO4, filtered andconcentrated under vacuum. The residue was purified by flashchromatography (eluent; hexane/ethyl acetate = 4/1) to afford104 mg of compound 10 (yield = 76%). 10: mp = 210-212 C, 1HNMR (500 MHz, CDCl3) d 10.11 (br, 1H), 7.99 (br, 2H), 7.35 (br,2H), 7.17 (m, 4H), 3.74 (s, 6H), 1.57 (s, 18H); 13C NMR (75 MHz,CDCl3) 160.3, 149.1, 133.3, 131.9, 128.3, 126.6, 124.3, 123.3,122.5, 119.6, 116.0, 112.4, 84.0, 51.9, 28.1; FT-IR: 3431, 3290,3135, 2979, 2928, 2850, 1736, 1713, 1689, 1636, 1528, 1474,1436, 1453, 1370, 1289, 1258, 1207, 1234, 1156, 1118, 1063,1052, 1033, 805; HRESIMS m/z for C34H32Cl2N3O8 [MH]+ calcd680.1566, found 680.1567.

Reference： [1]Bioorganic and Medicinal Chemistry,2017,vol. 25,p. 1622 - 1629

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H201	Explosive; mass explosion hazard
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H221	Flammable gas
H222	Extremely flammable aerosol
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H231	May react explosively even in the absence of air at elevated pressure and/or temperature
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H250	Catches fire spontaneously if exposed to air
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H261	In contact with water releases flammable gas
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Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 1218790-30-7 ] {[proInfo.proName]}

Quality Control of [ 1218790-30-7 ]

Related Doc. of [ 1218790-30-7 ]

Product Details of [ 1218790-30-7 ]

Calculated chemistry of [ 1218790-30-7 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1218790-30-7 ]

Application In Synthesis of [ 1218790-30-7 ]

[ 1218790-30-7 ] Synthesis Path-Upstream 1~4

[ 1218790-30-7 ] Synthesis Path-Downstream 1~7

Related Functional Groups of [ 1218790-30-7 ]

Organoboron

Chlorides

Amides

Related Parent Nucleus of [ 1218790-30-7 ]

Indoles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 1218790-30-7 ]

Related Parent Nucleus of
[ 1218790-30-7 ]