[ CAS No. 1233542-00-1 ] {[proInfo.proName]}

Name: 1233542-00-1|7-Bromo-1-methyl-1H-benzo[d]imidazole|95%
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SKU: A190123
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Quality Control of [ 1233542-00-1 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 1233542-00-1 ]

CAS No. :	1233542-00-1	MDL No. :	MFCD23135915
Formula :	C₈H₇BrN₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KZTGHKQWSQMAEZ-UHFFFAOYSA-N
M.W :	211.06	Pubchem ID :	67993215
Synonyms :

Calculated chemistry of [ 1233542-00-1 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.7
TPSA :	17.82 Å²

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) :	1.95
Log Po/w (XLOGP3) :	2.13
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	2.11
Consensus Log Po/w :	2.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.1
Solubility :	0.169 mg/ml ; 0.000802 mol/l
Class :	Soluble
Log S (Ali) :	-2.14
Solubility :	1.54 mg/ml ; 0.00732 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.33
Solubility :	0.0985 mg/ml ; 0.000467 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

Safety of [ 1233542-00-1 ]

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 [ 1233542-00-1 ]

* 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 [ 1233542-00-1 ]

[ 1233542-00-1 ] Synthesis Path-Downstream 1~8

1
[ 1004618-77-2 ]
[ 149-73-5 ]
7-bromo-1-methyl-1H-benzo[d]imidazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
1.6 g	Stage #1: 2-bromo-N-methyl-6-nitro-aniline With iron; ammonium chloride In methanol for 8h; Reflux; Stage #2: trimethyl orthoformate With toluene-4-sulfonic acid at 85℃; for 1h;	A mixture of 2-bromo-N-methyl-6-nitroaniline (1.9 g, 8.26 mmol), Fe powder (2.8 g), and NH4C1 (8.84 g, 165.2 mmol) in MeOH (100 mL) was stirred at reflux for 8 h, and filtered. The filtrate was concentrated in vacuo, and the residue was dissolved in saturatedNaHCO3 solution (200 mL). The mixture was extracted with EA (150 mL x 3). The combined extracts were dried over anhydrous Na2SO4 and filtered. The filtrate was concentrated in vacuo to afford a mixture of 6-bromo-N’-methylbenzene-1,2-diamine and 7-bromo-1-methyl-1H-benzo[djimidazole (1.8 g) as a green oil. LC-MS m/z: 211.0 [M+Hf’. tR= 1.56 mm. 201.0 [M+Hj . tR = 1.64 min. A mixture of 6-bromo-N’-methylbenzene-1,2-diamine and 7-bromo-1-methyl-1H- benzo[djimidazole (1.8 g, cmde), trimethoxymethane (10 mL) and 4-methylbenzenesulfonicacid (172 mg, 1.0 mmol) was stirred at 85 °C for 1 h, and concentrated in vacuo. The residue was purified by silica gel column chromatography (EAIPE = 4/1) to afford 7-bromo-1-methyl- 1H-benzo[djimidazole (1.6 g, 92% yield over 2 steps) as a green solid. LC-MS m/z: 213.1[M+Hj . tR = 1.58 min.

Reference： [1]Current Patent Assignee: BIAL R D INVESTMENTS - WO2017/176960, 2017, A1 Location in patent: Paragraph 00761; 00762

2
[ 58534-94-4 ]
[ 1233542-00-1 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: methanol / 3 h / Reflux 2.1: ammonium chloride; iron / methanol / 8 h / Reflux 2.2: 1 h / 85 °C
	Multi-step reaction with 2 steps 1: tetrahydrofuran / 18 h / 60 °C / Sealed tube 2: formic acid; iron; ammonium chloride / isopropyl alcohol / 16 h / 90 °C / Inert atmosphere
	Multi-step reaction with 3 steps 1: N,N-dimethyl-formamide; tetrahydrofuran / 12 h / 25 °C 2: acetic acid; iron / methanol / 12 h / 25 °C 3: 12 h / 90 °C

Reference： [1]Current Patent Assignee: BIAL R D INVESTMENTS - WO2017/176960, 2017, A1
[2]Current Patent Assignee: GALAPAGOS NV; ABBVIE INC - US2018/244640, 2018, A1
[3]Current Patent Assignee: MAX-PLANCK-GESELLSCHAFT ZUR FÖRDERUNG DER WISSENSCHAFT E.V. - WO2019/197549, 2019, A1

3
[ 1004618-77-2 ]
7-bromo-1-methyl-1H-benzo[d]imidazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With formic acid; iron; ammonium chloride In isopropyl alcohol at 90℃; for 16h; Inert atmosphere;	87B 7-bromo-1-methyl-1H-benzo[d]imidazole A suspension of iron (10.15 g, 182 mmol) in a solution of the 2-bromo-N-methyl-6-nitroaniline (7.00 g, 30.3 mmol) and ammonium chloride (9.72 g, 182 mmol) in isopropyl alcohol (60 mL) and formic acid (60 mL, 1564 mmol) was stirred at 90° C. under N2 for 16 hours. The mixture was diluted with CH2Cl2 (200 mL) and filtered. The filtrate was concentrated to dryness and the resulting residue was partitioned between CH2Cl2 (100 mL) and saturated aqueous NaHCO3 (100 mL). The aqueous layer was extracted with CH2Cl2 (3*100 mL). The combined organic layers were dried over Na2SO4, filtered, and concentrated to provide 7-bromo-1-methyl-1H-benzo[d]imidazole. The crude material was purified by silica gel chromatography (10% methanol in CH2Cl2) to provide the title compound. MS (ESI+) m/z 211.1 (M+H)+.
	Multi-step reaction with 2 steps 1: acetic acid; iron / methanol / 12 h / 25 °C 2: 12 h / 90 °C

Reference： [1]Current Patent Assignee: GALAPAGOS; ABBVIE INC - US2018/244640, 2018, A1 Location in patent: Paragraph 1092
[2]Current Patent Assignee: MAX-PLANCK-GESELLSCHAFT ZUR FÖRDERUNG DER WISSENSCHAFT E.V. - WO2019/197549, 2019, A1

4
[ 1233542-00-1 ]
[ 2242965-31-5 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: bis(di-tert-butyl(4-dimethylaminophenyl)phosphine)dichloropalladium(II); N-Methyldicyclohexylamine; 1,4-diazabicyclo [2.2.2] octane-1,4-diium-1,4-disulfinate / isopropyl alcohol / 2.5 h / 110 °C / Sealed tube; Inert atmosphere; Microwave irradiation 1.2: 2 h 2.1: ammonium hydroxide / 21 h / 0 - 20 °C 3.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; dmap / dichloromethane / 2 h / 20 °C

Reference： [1]Current Patent Assignee: GALAPAGOS NV; ABBVIE INC - US2018/244640, 2018, A1

5
[ 1233542-00-1 ]
[ 2242807-96-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: bis(di-tert-butyl(4-dimethylaminophenyl)phosphine)dichloropalladium(II); N-Methyldicyclohexylamine; 1,4-diazabicyclo [2.2.2] octane-1,4-diium-1,4-disulfinate / isopropyl alcohol / 2.5 h / 110 °C / Sealed tube; Inert atmosphere; Microwave irradiation 1.2: 2 h 2.1: ammonium hydroxide / 21 h / 0 - 20 °C

Reference： [1]Current Patent Assignee: GALAPAGOS NV; ABBVIE INC - US2018/244640, 2018, A1

6
[ 1233542-00-1 ]
[ 2242807-95-8 ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: 7-bromo-1-methyl-1H-benzo[d]imidazole With bis(di-tert-butyl(4-dimethylaminophenyl)phosphine)dichloropalladium(II); N-Methyldicyclohexylamine; 1,4-diazabicyclo [2.2.2] octane-1,4-diium-1,4-disulfinate In isopropyl alcohol at 110℃; for 2.5h; Sealed tube; Inert atmosphere; Microwave irradiation; Stage #2: With N-fluorobis(benzenesulfon)imide In isopropyl alcohol for 2h;	87C 1-methyl-1H-benzo[d]imidazole-7-sulfonyl fluoride An 20 mL microwave vial was charged with DABSO (1,4-diazabicyclo[2.2.2]octane bis(sulfur dioxide) adduct, 569 mg, 2.369 mmol), PdCl2(AmPhos)2 (bis(di-tert-butyl(4-dimethylaminophenyl)phosphine)dichloropalladium(II), 84 mg, 0.118 mmol) and 7-bromo-1-methyl-1H-benzo[d]imidazole (500 mg, 2.369 mmol). A solution of N-cyclohexyl-N-methylcyclohexanamine (1.531 mL, 7.11 mmol) in anhydrous isopropyl alcohol (11 mL) was added. The vial was sealed with a Teflon cap, sparged for 5 minutes with N2, and subjected to microwave conditions at 110° C. for 2.5 hours. After cooling to room temperature, N-fluoro-N-(phenylsulfonyl)benzenesulfonamide (1121 mg, 3.55 mmol) was added and the reaction mixture was stirred for 2 hours until completion. The reaction mixture was diluted with H2O (30 mL), extracted with ethyl acetate (2*100 mL), dried over anhydrous Na2SO4, filtered and concentrated in vacuo to give the crude product. The crude product was purified by silica gel chromatography (50%-80% ethyl acetate in petroleum) to provide the title compound. MS (ESI+) m/z 215.1 (M+H)+.

Reference： [1]Current Patent Assignee: GALAPAGOS NV; ABBVIE INC - US2018/244640, 2018, A1 Location in patent: Paragraph 1093

7
[ 64-18-6 ]
[ 1150102-47-8 ]
7-bromo-1-methyl-1H-benzo[d]imidazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
3.7 g	at 90℃; for 12.0h;	To compound B108 (4.60 g, crude) was added HCOOH (20 mL), the resulting mixture was stirred at 90C for 12 hours. LCMS showed the reaction worked well. 50 mL water was added to quench the reaction, neutralized with saturated NaHC( to adjusted to pH = 8-9, the resulting mixture was extracted with EtOAc ( 200 mL x 3), the combined organic phase was washed with brine (150 mL), dried over anhydrous Na2S04, filtered and concentrated under reduced pressure to give compound B109 (3.70 g, 3-step yield: 83.6%) as a brown solid.

Reference： [1]Patent: WO2019/197549,2019,A1 .Location in patent: Page/Page column 50; 83-84

8
[ 1233542-00-1 ]
[ 2412857-03-3 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
	With bis(di-tert-butyl(4-dimethylaminophenyl)phosphine)dichloropalladium(II); caesium carbonate In acetonitrile at 80℃; for 6h; Inert atmosphere; Sealed tube;	54 Example 54: Synthesis of 6-((7S,8aS)-7-(3-(1-methyl-1H-benzo[d]imidazol-7-yl)propyl)-6-oxohexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)nicotinonitrile. A mixture of 6-((7S,8aS)-6-oxo-7-(prop-2-yn-1-yl)hexahydropyrrolo[1,2-a]pyrazin-2yl)nicotinonitrile (132 mg, 0.47 mmol, 1 eq), 7-bromo-1-methyl-1H-benzo[d]imidazole (100 mg, 0.47 mmol, 1 eq), CS2CO3 (307 mg, 0.942 mmol, 2 eq), and Pd(Amphos)Cb (4.0 mg, 0.047 mmol, 0.1 eq) in ACN (1.0 mL) was heated at 80 °C for 6 h in a sealed vial purged with N2. The mixture was cooled to rt and partitioned between EtOAc and water. The layers were separated. The organics were dried over MgS04, filtered and concentrated. The material was dissolved in MeOH (1.0 ml) and EtOAc (1.0 mL). 10% Pd/C (50 mg) was added. The reaction was stirred under an atmosphere of H2 for 23 h. The reaction was filtered through celite, concentrated, and purified by silica gel chromatography (0% MeOH in DCM gradient to 10% MeOH in DCM) which gave the title compound. LCMS : m/z = 415.1 [M+H]+. 1H-NMR (400 MHz, d6-DSMO): d 8.50 (dd, J= 2.0, 0.4 Hz, 1H), 8.07 (s, 1H), 7.88 (dd, J = 7.6, 2.0 Hz, 1H), 7.46 (dd, J = 6.4, 1.2 Hz, 1H), 7.08 (app t, J = 5.6 Hz, 1H), 7.03-7.00 (m, 2H), 4.67 (m, 1H), 4.51 (m, 1H), 4.03 (s, 3H), 3.83 (dd, J = 10.4, 1.6 Hz, 1H), 3.43 (m, 1H), 3.06-3.02 (m, 2H), 2.91 (td, J = 10.0, 2.8 Hz, 1H), 2.78 (td, J = 9.6, 2.0 Hz, 1H), 2.65 (dd, J = 10.4, 8.8 Hz, 1H), 2.42 (m, 1H), 2.34 (m, 1H), 1.89 (m, 1H), 1.73-1.67 (m, 2H), 1.41 (m, 1H), 1.26 (m, 1H).

Reference： [1]Current Patent Assignee: PIPELINE THERAPEUTICS INC - WO2020/51153, 2020, A1 Location in patent: Paragraph 0255-0256

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H200	Unstable explosive
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H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
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. 1233542-00-1 ] {[proInfo.proName]}

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[ 1233542-00-1 ] Synthesis Path-Downstream 1~8

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Bromides

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Benzimidazoles

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[ 1233542-00-1 ]

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