[ CAS No. 40197-20-4 ] {[proInfo.proName]}

Name: 40197-20-4|5-Bromo-1H-benzo[d]imidazole-2-carboxylic acid|97%
Brand: Ambeed
SKU: A194428
Rating: 90 (22 reviews)

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3d Animation Molecule Structure of 40197-20-4

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Quality Control of [ 40197-20-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 40197-20-4 ]

SDS Specification

Alternatived Products of [ 40197-20-4 ]

Product Details of [ 40197-20-4 ]

CAS No. :	40197-20-4	MDL No. :	MFCD06738769
Formula :	C₈H₅BrN₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ULTDLMITPWHISY-UHFFFAOYSA-N
M.W :	241.04	Pubchem ID :	23189704
Synonyms :

Calculated chemistry of [ 40197-20-4 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.75
TPSA :	65.98 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) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.86
Log Po/w (XLOGP3) :	2.15
Log Po/w (WLOGP) :	2.02
Log Po/w (MLOGP) :	1.32
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	1.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.14
Solubility :	0.177 mg/ml ; 0.000732 mol/l
Class :	Soluble
Log S (Ali) :	-3.17
Solubility :	0.164 mg/ml ; 0.000679 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.14
Solubility :	0.173 mg/ml ; 0.000719 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

Safety of [ 40197-20-4 ]

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

Application In Synthesis of [ 40197-20-4 ]

* 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 [ 40197-20-4 ]
Downstream synthetic route of [ 40197-20-4 ]

[ 40197-20-4 ] Synthesis Path-Upstream 1~2

1
[ 540516-28-7 ]
[ 40197-20-4 ]

Yield	Reaction Conditions	Operation in experiment
37%	With potassium permanganate In water; acetone	Synthesis of 5-bromo-1H-benzimidazole-2-carboxylic acid hydrochloride 44 was prepared using 5-bromo-1H-benzimidazole-2-yl)-methanol 28 (0.23 g, 1.0 mmol) dissolved in acetone (10 mL) and potassium permanganate (0379, 2.4 mmol) dissolve in water (10 mL). The crude product was recrystallised from water. 5-Bromo-1H-benzimidazole-2-carboxylic acid in Yield 37percent was recovered as a creamy white powder.

Reference： [1] Molecules, 2015, vol. 20, # 8, p. 15206 - 15223

2
[ 1575-37-7 ]
[ 40197-20-4 ]

Reference： [1] Molecules, 2015, vol. 20, # 8, p. 15206 - 15223

[ 40197-20-4 ] Synthesis Path-Downstream 1~20

1
[ 40197-20-4 ]
C₁₀H₈BrN₃O₃ [ No CAS ]

Reference： [1]ACS Medicinal Chemistry Letters,2010,vol. 1,p. 526 - 529

2
[ 40197-20-4 ]
[ 5680-79-5 ]
C₁₁H₁₀BrN₃O₃ [ No CAS ]

Reference： [1]ACS Medicinal Chemistry Letters,2010,vol. 1,p. 526 - 529

4
[ 40197-20-4 ]
[ 1420206-25-2 ]

Reference： [1]Patent: WO2013/10904,2013,A1

5
[ 870-46-2 ]
[ 40197-20-4 ]
[ 1420206-24-1 ]

Yield	Reaction Conditions	Operation in experiment
95%		5-Bromo- 1 f-benzoimidazole-2-carboxylic acid (5 g, 20.743 mmol) was stirred in DCM (200 mL) and DIPEA (10.7 mL, 62.229 mmol) and HBTU (9.44 g, 24.892 mmol) were added. The r.m. was stirred at r.t. for 1 h, then tert-butylcarbazate (3.016 mmol, 22.817 mmol) dissolved in 20 mL of DCM was added drop wise and the r.m. was stirred at r.t. for 20 h. The r.m. was then washed with a sol. of Na2CC>3. The o.l. was dried (MgS04), filtered and evaporated. The residue was purified by flash column chromatography (silica; eluent: DCM/MeOH from 98/2 to 97/3). The fractions containing the product were collected, concentrated, the residue stirred in Et20, the precipitate filtered off and dried in vacuo at 60 C. Yield: 7 g of intermediate 83 (95% yield).

Reference： [1]Patent: WO2013/10904,2013,A1 .Location in patent: Page/Page column 91

6
[ 540516-28-7 ]
[ 40197-20-4 ]

Yield	Reaction Conditions	Operation in experiment
37%	With potassium permanganate; In water; acetone;	Synthesis of 5-bromo-1H-benzimidazole-2-carboxylic acid hydrochloride 44 was prepared using 5-bromo-1H-benzimidazole-2-yl)-methanol 28 (0.23 g, 1.0 mmol) dissolved in acetone (10 mL) and potassium permanganate (0379, 2.4 mmol) dissolve in water (10 mL). The crude product was recrystallised from water. 5-Bromo-1H-benzimidazole-2-carboxylic acid in Yield 37% was recovered as a creamy white powder.

Reference： [1]Molecules,2015,vol. 20,p. 15206 - 15223

7
[ 1575-37-7 ]
[ 40197-20-4 ]

Reference： [1]Molecules,2015,vol. 20,p. 15206 - 15223

8
[ 40197-20-4 ]
tert-butyl 4-[2-({4-[4-(trifluoromethyl)benzyl]piperazin-1-yl}carbonyl)-1H-benzimidazol-5-yl]-3,6-dihydropyridine-1(2H)-carboxylate [ No CAS ]