[ CAS No. 93670-18-9 ]

Name: 93670-18-9|3-(4-Bromophenoxy)propanoic acid|98%
Brand: Ambeed
SKU: A722890
Rating: 98 (30 reviews)

{[proInfo.proName]} ,{[proInfo.pro_purity]}

Cat. No.: {[proInfo.prAm]}

DV 2D 3D

3d Animation Molecule Structure of 93670-18-9

Structure of 93670-18-9 * Storage: {[proInfo.prStorage]}

Cart0 Add to My Favorites Bulk Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

For Research Only 100K+ Compounds Competitive Price 1-2 Day Shipping

Quality Control of [ 93670-18-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 93670-18-9 ]

SDS Specification

Alternatived Products of [ 93670-18-9 ]

Product Details of [ 93670-18-9 ]

CAS No. :	93670-18-9	MDL No. :	MFCD02295727
Formula :	C₉H₉BrO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IGFOICGMVYKSCD-UHFFFAOYSA-N
M.W :	245.07 g/mol	Pubchem ID :	7472034
Synonyms :

Calculated chemistry of [ 93670-18-9 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.02
TPSA :	46.53 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) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	2.08
Log Po/w (WLOGP) :	2.3
Log Po/w (MLOGP) :	2.09
Log Po/w (SILICOS-IT) :	2.11
Consensus Log Po/w :	2.11

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.75
Solubility :	0.438 mg/ml ; 0.00179 mol/l
Class :	Soluble
Log S (Ali) :	-2.69
Solubility :	0.504 mg/ml ; 0.00206 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.18
Solubility :	0.162 mg/ml ; 0.000662 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

Safety of [ 93670-18-9 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 93670-18-9 ]

* 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 [ 93670-18-9 ]
Downstream synthetic route of [ 93670-18-9 ]

[ 93670-18-9 ] Synthesis Path-Upstream 1~2

1
[ 93670-18-9 ]
[ 49660-57-3 ]

Yield	Reaction Conditions	Operation in experiment
64%	With sulfuric acid In water at 20℃; for 1 h;	Keep at room temperature, compound IV (150 g, 0.61 mol) is added to the 1.0 rises thickly sulfuric acid and stirred 1 hour. The reaction mixture is poured into ice in 500 g, the generation of a white solid. Filtering collecting white solid and air drying. The crude product is ethanol by recrystallization to obtain a white solid product 89 g (64percent).

Reference： [1] E-Journal of Chemistry, 2012, vol. 9, # 3, p. 1251 - 1256
[2] Patent: CN106699716, 2017, A, . Location in patent: Paragraph 0022; 0035
[3] Australian Journal of Chemistry, 2010, vol. 63, # 11, p. 1582 - 1593
[4] Journal of the American Chemical Society, 1951, vol. 73, p. 4205,4207
[5] Tetrahedron, 2017, vol. 73, # 27-28, p. 3913 - 3922

2
[ 93670-18-9 ]
[ 3875-78-3 ]

Reference： [1] Asian Journal of Chemistry, 2013, vol. 25, # 4, p. 1849 - 1852

[ 93670-18-9 ] Synthesis Path-Downstream 1~41

1
[ 57-57-8 ]
[ 106-41-2 ]
[ 93670-18-9 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydroxide; water at 100℃;

Reference： [1]Gresham et al. [Journal of the American Chemical Society, 1949, vol. 71, p. 661]

2
[ 93670-18-9 ]
[ 49660-57-3 ]

Yield	Reaction Conditions	Operation in experiment
64%	With sulfuric acid; In water; at 20℃; for 1h;	Keep at room temperature, compound IV (150 g, 0.61 mol) is added to the 1.0 rises thickly sulfuric acid and stirred 1 hour. The reaction mixture is poured into ice in 500 g, the generation of a white solid. Filtering collecting white solid and air drying. The crude product is ethanol by recrystallization to obtain a white solid product 89 g (64%).

Reference： [1]E-Journal of Chemistry,2012,vol. 9,p. 1251 - 1256
[2]Patent: CN106699716,2017,A .Location in patent: Paragraph 0022; 0035
[3]Australian Journal of Chemistry,2010,vol. 63,p. 1582 - 1593
[4]Journal of the American Chemical Society,1951,vol. 73,p. 4205,4207
[5]Tetrahedron,2017,vol. 73,p. 3913 - 3922

3
[ 93670-18-9 ]
3-(4-bromo-phenoxy)-propionic acid amide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With thionyl chloride anschliessendes Behandeln mit konz. wss. NH₃ bei 0grad;

Reference： [1]Hall; Stern [Journal of the Chemical Society, 1949, p. 2035]

4
3-(4-bromo-phenoxy)-propionic acid ethyl ester [ No CAS ]
[ 93670-18-9 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydroxide; diethyl ether

Reference： [1]Hall; Stern [Journal of the Chemical Society, 1949, p. 2035]

Yield	Reaction Conditions	Operation in experiment
	at 20℃;

6
[ 106-41-2 ]
[ 93670-18-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: sodium / 95 - 110 °C 2: diethyl ether; aqueous NaOH
	Multi-step reaction with 2 steps 1: N-benzyl-trimethylammonium hydroxide / methanol / Heating 2: hydrogenchloride; formic acid; water / 24 h / Heating
	Multi-step reaction with 2 steps 1: sodium / 20 °C 2: hydrogenchloride / water / 80 - 90 °C

Reference： [1]Hall; Stern [Journal of the Chemical Society, 1949, p. 2035]
[2]Patonay, Tams; Vasas, Attila; Kiss-Szikszai, Attila; Silva, Artur M. S.; Cavaleiro, Jos A. S. [Australian Journal of Chemistry, 2010, vol. 63, # 11, p. 1582 - 1593]
[3]Begum, Ayisha F.; Balasubramanian, Kalpattu K.; Shanmugasundaram, Bhagavathy [Tetrahedron Letters, 2021, vol. 82]

7
[ 93670-18-9 ]
6-bromo-3-dimethylaminomethyl-chroman-4-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: phosphorus (V)-chloride; aluminium chloride 2: ethanol

Reference： [1]Wiley [Journal of the American Chemical Society, 1951, vol. 73, p. 4205,4207]

8
[ 93670-18-9 ]
[ 1260485-39-9 ]