[ CAS No. 855949-35-8 ]

Name: 855949-35-8|Ethyl 5-methoxy-2-methylbenzoate|97%
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3d Animation Molecule Structure of 855949-35-8

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Quality Control of [ 855949-35-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 855949-35-8 ]

SDS Specification

Alternatived Products of [ 855949-35-8 ]

Product Details of [ 855949-35-8 ]

CAS No. :	855949-35-8	MDL No. :	MFCD11226201
Formula :	C₁₁H₁₄O₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HOAVCIXZWWYJKJ-UHFFFAOYSA-N
M.W :	194.23	Pubchem ID :	14816581
Synonyms :

Calculated chemistry of [ 855949-35-8 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.99
TPSA :	35.53 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) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.64
Log Po/w (XLOGP3) :	2.48
Log Po/w (WLOGP) :	2.18
Log Po/w (MLOGP) :	2.23
Log Po/w (SILICOS-IT) :	2.56
Consensus Log Po/w :	2.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.66
Solubility :	0.425 mg/ml ; 0.00219 mol/l
Class :	Soluble
Log S (Ali) :	-2.87
Solubility :	0.262 mg/ml ; 0.00135 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.4
Solubility :	0.0779 mg/ml ; 0.000401 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

Safety of [ 855949-35-8 ]

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 [ 855949-35-8 ]

* 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 [ 855949-35-8 ]
Downstream synthetic route of [ 855949-35-8 ]

[ 855949-35-8 ] Synthesis Path-Upstream 1~3

1
[ 855949-35-8 ]
[ 73502-04-2 ]

Reference： [1] Journal of the American Chemical Society, 1953, vol. 75, p. 3197,3202

2
[ 34265-55-9 ]
[ 74-88-4 ]
[ 855949-35-8 ]

Yield	Reaction Conditions	Operation in experiment
75%	Stage #1: With sodium hydride In N,N-dimethyl-formamide at 20℃; for 3.16667 h; Stage #2: at 20℃;	Step D: Synthesis of ethyl 5-methoxy-2-methylbenzoate as an intermediate; [0097] A mixture of sodium hydride (60percent in mineral oil, 1.50 g, 37.4 mmol) in N,N- dimethylformamide (50 mL) was stirred for 10 min under a nitrogen atmosphere prior to dropwise addition of ethyl 5-hydroxy-2-methylbenzoate (5.18 g, 28.7 mmol) as a solution in λ/,λf-dimethylformamide (100 mL). After this time, the mixture was allowed to stir for 3 h at room temperature before iodomethane (2.69 mL, 43.1 mmol) was added and the mixture stirred overnight at room temperature. After this time, the mixture was poured into water (200 mL) and extracted with ethyl acetate (200 mL). The organics were then washed with 5percent aqueous lithium chloride (200 mL), water (200 mL) and brine (100 mL), dried over magnesium sulfate and concentrated under reduced pressure. Purification by flash chromatography (silica, 1 :19 ethyl acetate/hexanes) afforded ethyl 5-methoxy-2- methylbenzoate (4.18 g, 75percent) as a clear oil: ¹H NMR (300 MHz, CDCl₃) δ 7.44 (d, J= 2.7 Hz, IH), 7.14 (d, J= 8.4 Hz, IH), 6.95 (dd, J= 2.7, 3.0, 8.4, 8.7 Hz, IH), 4.35 (q, J= 6.9, 7.2 Hz, 2H), 3.82 (s, 3H), 2.51 (s, 3H), 1.39 (t, J= 7.2 Hz, 3H).

Reference： [1] Patent: WO2009/42907, 2009, A1, . Location in patent: Page/Page column 35

3
[ 64-17-5 ]
[ 3168-59-0 ]
[ 855949-35-8 ]

Reference： [1] Journal of the American Chemical Society, 1953, vol. 75, p. 3197,3202

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P342	If experiencing respiratory symptoms:
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P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
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P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
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P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
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Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
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H220	Extremely flammable gas
H221	Flammable gas
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H223	Flammable aerosol
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H231	May react explosively even in the absence of air at elevated pressure and/or temperature
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H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
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H252	Self-heating in large quantities; may catch fire
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H261	In contact with water releases flammable gas
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H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
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H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
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H336	May cause drowsiness or dizziness
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H341	Suspected of causing genetic defects
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H361d	Suspected of damaging the unborn child
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H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 855949-35-8 ]

Quality Control of [ 855949-35-8 ]

Related Doc. of [ 855949-35-8 ]

Product Details of [ 855949-35-8 ]

Calculated chemistry of [ 855949-35-8 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 855949-35-8 ]

Application In Synthesis of [ 855949-35-8 ]

[ 855949-35-8 ] Synthesis Path-Upstream 1~3

[ 855949-35-8 ] Synthesis Path-Downstream 1~2

Related Functional Groups of [ 855949-35-8 ]

Aryls

Ethers

Esters

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 855949-35-8 ]