[ CAS No. 39811-07-9 ]

Name: 39811-07-9|(5-Fluoro-1H-benzo[d]imidazol-2-yl)methanol|98%
Brand: Ambeed
SKU: A573610
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Quality Control of [ 39811-07-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 39811-07-9 ]

SDS Specification

Alternatived Products of [ 39811-07-9 ]

Product Details of [ 39811-07-9 ]

CAS No. :	39811-07-9	MDL No. :	MFCD09263497
Formula :	C₈H₇FN₂O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WFGVOSSDGZOYNE-UHFFFAOYSA-N
M.W :	166.15	Pubchem ID :	16767387
Synonyms :

Calculated chemistry of [ 39811-07-9 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.18
TPSA :	48.91 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) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.18
Log Po/w (XLOGP3) :	0.74
Log Po/w (WLOGP) :	1.46
Log Po/w (MLOGP) :	0.87
Log Po/w (SILICOS-IT) :	2.26
Consensus Log Po/w :	1.1

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	2.48 mg/ml ; 0.015 mol/l
Class :	Very soluble
Log S (Ali) :	-1.35
Solubility :	7.49 mg/ml ; 0.0451 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.01
Solubility :	0.162 mg/ml ; 0.000973 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

Safety of [ 39811-07-9 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 39811-07-9 ]

* 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 [ 39811-07-9 ]
Downstream synthetic route of [ 39811-07-9 ]

[ 39811-07-9 ] Synthesis Path-Upstream 1~1

1
[ 79-14-1 ]
[ 367-31-7 ]
[ 39811-07-9 ]

Reference： [1] Molecules, 2015, vol. 20, # 8, p. 15206 - 15223
[2] MedChemComm, 2018, vol. 9, # 7, p. 1194 - 1205

[ 39811-07-9 ] Synthesis Path-Downstream 1~17

1
[ 39811-07-9 ]
[ 156144-42-2 ]

Yield	Reaction Conditions	Operation in experiment
80%	With thionyl chloride; In dichloromethane; at 10.0℃; for 5h;	Thionyl chloride (27.5 mmol, 2 mL) was added slowly to a solution of 5-flouro-1H-benzimidazole-2-yl)-methanol) (FAS27) (0.55 g, 3.31 mmol) in dichloromethane (10 mL) at 10 C, the mixture was stirred until no presence of the starting material. The solvent was then evaporated, and the residue was triturated with dichloromethane, suction filtered, washed with dichloromethane and ether. 2-(Chloromethyl)- 5-flouro-1H-benzimidazole 45 was recovered as a brown powder in Yield 80%.

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

2
[ 39811-07-9 ]
[ 876710-76-8 ]

Yield	Reaction Conditions	Operation in experiment
37%	With potassium permanganate; In water; acetone;	5-Fluoro-1H-benzimidazole-2-carboxylic acid 45 was synthesised using 5-fluoro-1H-benzimidazole-2-yl)methanol 29 (0.10 g, 0.60 mmol) dissolved in acetone (20 mL) and potassium permanganate (0.10 g, 0.63 mmol) dissolved in water (10 mL). 5-Fluoro-1H-benzimidazole-2-carboxylic acid 45 was recovered as bright white crystals in Yield 38%. mp 166-168 C.

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

3
[ 39811-07-9 ]
[ 74-88-4 ]
(N-methyl-5-fluoro-1H-benzimidazole-2-yl)methanol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
53%		N-Methyl-2-methanol-5-flourobenzimidazole 51 was prepared according to using the procedure by Harisha et al. [28]. A solution of (5-fluoro-1H-benzimidazole-2-yl) methanol 29 (0.42 g, 2.5 mmol), and sodium hydroxide (0.1 g, 2.5 mmol) were stirred in dry acetone (8 mL) for 30 min. Then, iodomethane (0.35 g, 2.5 mmol) was added and the mixture was stirred for 24 h. The reaction mixture was concentrated to a quarter and then poured into ice-cold water. The solid was filtered and washed with 50% HCl to neutralize the excess potassium carbonate. The solid was washed with cold water (25 mL) and aqueous ethanol. The desired product 51 was dried and recrystallized from ethanol to give pale cream crystals Yield 53%.

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

4
[ 79-14-1 ]
[ 367-31-7 ]
[ 39811-07-9 ]

Reference： [1]Molecules,2015,vol. 20,p. 15206 - 15223
[2]MedChemComm,2018,vol. 9,p. 1194 - 1205

5
[ 104-81-4 ]
[ 39811-07-9 ]
(5-fluoro-1-(4-methylbenzyl)-1H-benzo[d]imidazol-2-yl)methanol [ No CAS ]
(6-fluoro-1-(4-methylbenzyl)-1H-benzo[d]imidazol-2-yl)methanol [ No CAS ]