[ CAS No. 69038-74-0 ] {[proInfo.proName]}

Name: 69038-74-0|tert-Butyl 3-Bromobenzoate|95%
Brand: Ambeed
SKU: A104670
Price: 6.0 USD
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Quality Control of [ 69038-74-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 69038-74-0 ]

SDS Specification

Alternatived Products of [ 69038-74-0 ]

Product Details of [ 69038-74-0 ]

CAS No. :	69038-74-0	MDL No. :	MFCD06657802
Formula :	C₁₁H₁₃BrO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NPVLZVSAZXTBSR-UHFFFAOYSA-N
M.W :	257.12	Pubchem ID :	334079
Synonyms :

Calculated chemistry of [ 69038-74-0 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.88
TPSA :	26.3 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) :	-4.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.98
Log Po/w (XLOGP3) :	4.18
Log Po/w (WLOGP) :	3.4
Log Po/w (MLOGP) :	3.53
Log Po/w (SILICOS-IT) :	3.11
Consensus Log Po/w :	3.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.19
Solubility :	0.0167 mg/ml ; 0.0000651 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.44
Solubility :	0.00931 mg/ml ; 0.0000362 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.15
Solubility :	0.0181 mg/ml ; 0.0000703 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

Safety of [ 69038-74-0 ]

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 [ 69038-74-0 ]

* 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 [ 69038-74-0 ]
Downstream synthetic route of [ 69038-74-0 ]

[ 69038-74-0 ] Synthesis Path-Upstream 1~6

1
[ 585-76-2 ]
[ 83766-88-5 ]
[ 69038-74-0 ]

Yield	Reaction Conditions	Operation in experiment
92%	With boron trifluoride diethyl etherate In toluene at 20℃; for 0.5 h;	Carboxylic acid (0.2 g, 1.64 mmol), tert-butoxypyridine (0.33 g, 2.21 mmol) and boron trifluoride diethyl etherate (0.31 g, 2.21 mmol) in dry PhCH3 (2 mL) were added to a 20-ml vial. The reaction mixture was then allowed to stir at room temperature for 30 min before quenching with anhydrous NaHCO3. The reaction mixture was diluted with ethyl acetate (30 mL), then washed with water (20 mL), followed by brine (20 mL). The organic layer was dried over anhydrous sodium sulfate and carefully concentrated under reduced pressure. The resulting residue was then purified by flash column chromatography on silica gel with 0:4 to 1:4 dichloromethane/hexane as eluent to yield the desired product 5a as a colorless oil.

Reference： [1] Tetrahedron, 2018, vol. 74, # 27, p. 3748 - 3754

2
[ 108-36-1 ]
[ 24424-99-5 ]
[ 69038-74-0 ]

Reference： [1] Tetrahedron Letters, 2008, vol. 49, # 12, p. 2034 - 2037
[2] Organic Syntheses, 2012, vol. 89, p. 460 - 470

3
[ 50-43-1 ]
[ 585-76-2 ]
[ 69038-74-0 ]

Reference： [1] Patent: US6518267, 2003, B1,

4
[ 201230-82-2 ]
[ 591-19-5 ]
[ 75-65-0 ]
[ 69038-74-0 ]

Reference： [1] Organic and Biomolecular Chemistry, 2017, vol. 15, # 32, p. 6715 - 6719

5
[ 1711-09-7 ]
[ 1907-33-1 ]
[ 69038-74-0 ]

Reference： [1] Journal of Organic Chemistry, 2000, vol. 65, # 4, p. 1144 - 1157

6
[ 1711-09-7 ]
[ 865-47-4 ]
[ 69038-74-0 ]

Reference： [1] Inorganic Chemistry, 2016, vol. 55, # 20, p. 10767 - 10773

[ 69038-74-0 ] Synthesis Path-Downstream 1~87

1
[ 69038-74-0 ]
[ 133776-41-7 ]
[ 133776-51-9 ]