[ CAS No. 699-90-1 ] {[proInfo.proName]}

Name: 699-90-1|3-Fluoro-2-methylbenzoic acid|98%
Brand: Ambeed
SKU: A194163
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Quality Control of [ 699-90-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 699-90-1 ]

SDS Specification

Alternatived Products of [ 699-90-1 ]

Product Details of [ 699-90-1 ]

CAS No. :	699-90-1	MDL No. :	MFCD00075246
Formula :	C₈H₇FO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XMKZAIHFVHJGPV-UHFFFAOYSA-N
M.W :	154.14	Pubchem ID :	246682
Synonyms :

Calculated chemistry of [ 699-90-1 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.33
TPSA :	37.3 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	1.91
Log Po/w (WLOGP) :	2.25
Log Po/w (MLOGP) :	2.36
Log Po/w (SILICOS-IT) :	2.09
Consensus Log Po/w :	2.02

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.34
Solubility :	0.71 mg/ml ; 0.00461 mol/l
Class :	Soluble
Log S (Ali) :	-2.32
Solubility :	0.744 mg/ml ; 0.00482 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.42
Solubility :	0.583 mg/ml ; 0.00378 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.14

Safety of [ 699-90-1 ]

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

Application In Synthesis of [ 699-90-1 ]

* 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.

Upstream synthesis route of [ 699-90-1 ]
Downstream synthetic route of [ 699-90-1 ]

[ 699-90-1 ] Synthesis Path-Upstream 1~10

1
[ 443-83-4 ]
[ 75-26-3 ]
[ 699-90-1 ]

Yield	Reaction Conditions	Operation in experiment
90%	With hydrogenchloride; sodium hydroxide In tetrahydrofuran; 5,5-dimethyl-1,3-cyclohexadiene; water	Example 10 A 300 mL four-necked flask equipped with a reflux condenser, a thermometer, and a stirrer was charged with 30 mL of anhydrous tetrahydrofuran, 3.16 g (0.13 mol) of metallic magnesium powder, and 40 mL of xylene. Under a nitrogen current, 2.46 g (0.02 mol) of isopropyl bromide was gradually added dropwise, with stirring, over 10 minutes at room temperature to 44°C. After completion of dropwise addition, stirring was continued for 1 hour at room temperature. Then, 15.4 g (0.1 mol) of 2-chloro-6-fluorotoluene was added dropwise over 5 minutes at room temperature, whereafter the system was heated on an oil bath, and stirred for 4 hours at 90°C. The reaction mixture was cooled with ice to 3°C, and in the cooled condition, dry ice was thrown into the reaction mixture over 30 minutes at 35°C or lower until heat generation ended. The total amount of dry ice thrown into the reaction mixture was 40 g (0.91 mol). Then, the reaction system was closed with a gas balloon, and stirred for 2 hours at room temperature. Then, 50 mL of water was added to the reaction mixture dropwise at 40°C or lower, with stirring, while the reactor was being cooled with water. Then, 25 mL of 35percent hydrochloric acid was added dropwise, and the mixture was stirred for 30 minutes. When the reaction mixture was further heated to 60°C, it was separated into two phases. This reaction mixture was transferred into a separating funnel. The organic phase was separated, and alkali-extracted with a mixture of 100 mL of water and 21 g of 48percent sodium hydroxide. After phase separation, the aqueous phase was withdrawn, and 33 mL of 35percent hydrochloric acid was added dropwise to make the phase acidic. Then, the aqueous phase was cooled to room temperature, whereafter precipitated crystals were collected by filtration. The crystals were washed with water, and then dried to obtain 13.9 g of 3-fluoro-2-methylbenzoic acid (yield 90percent).

Reference： [1] Patent: EP1044980, 2000, A1,

2
[ 455-38-9 ]
[ 74-88-4 ]
[ 699-90-1 ]

Reference： [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1995, # 10, p. 1265 - 1272

3
[ 443-82-3 ]
[ 699-90-1 ]

Reference： [1] Journal of Organic Chemistry, 1961, vol. 26, p. 3208 - 3211

4
[ 87-59-2 ]
[ 699-90-1 ]

Reference： [1] Journal of Organic Chemistry, 1961, vol. 26, p. 3208 - 3211

5
[ 699-90-1 ]
[ 443-86-7 ]

Reference： [1] Journal of the American Chemical Society, 1966, vol. 88, # 16, p. 3819 - 3824

6
[ 699-90-1 ]
[ 75-03-6 ]
[ 114312-57-1 ]

Reference： [1] Patent: US4889858, 1989, A,

7
[ 699-90-1 ]
[ 114312-57-1 ]

Reference： [1] Patent: US2003/212094, 2003, A1,

8
[ 699-90-1 ]
[ 230301-83-4 ]

Reference： [1] Patent: US6498251, 2002, B1,

9
[ 699-90-1 ]
[ 1262417-94-6 ]

Reference： [1] Journal of Medicinal Chemistry, 2015, vol. 58, # 17, p. 6875 - 6898
[2] Patent: WO2017/75185, 2017, A1,

10
[ 699-90-1 ]
[ 1417190-32-9 ]

Reference： [1] Patent: US2013/5705, 2013, A1,

[ 699-90-1 ] Synthesis Path-Downstream 1~88

1
[ 455-38-9 ]
[ 74-88-4 ]
[ 699-90-1 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1995,p. 1265 - 1272

2
[ 699-90-1 ]
[ 917-54-4 ]
1-(3-fluoro-2-methylphenyl)ethan-1-one [ No CAS ]

Reference： [1]Bulletin de la Societe Chimique de France,1996,vol. 133,p. 133 - 141

3
[ 699-90-1 ]
[ 166383-81-9 ]
(2S,4S)-4-Chloro-1-[(2S,3S)-3-(3-fluoro-2-methyl-benzoylamino)-2-hydroxy-4-phenyl-butyryl]-pyrrolidine-2-carboxylic acid tert-butylamide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,1998,vol. 6,p. 595 - 604

4
[ 104-53-0 ]
[ 699-90-1 ]
[ 676-58-4 ]
[ 163625-26-1 ]
3-Fluoro-2-methyl-N-[1-(2-oxo-propylcarbamoyl)-3-phenyl-propyl]-benzamide [ No CAS ]