[ CAS No. 18979-50-5 ] {[proInfo.proName]}

Name: 18979-50-5|4-Propoxyphenol|97%
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3d Animation Molecule Structure of 18979-50-5

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Quality Control of [ 18979-50-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 18979-50-5 ]

SDS Specification

Alternatived Products of [ 18979-50-5 ]

Product Details of [ 18979-50-5 ]

CAS No. :	18979-50-5	MDL No. :	MFCD00002335
Formula :	C₉H₁₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KIIIPQXXLVCCQP-UHFFFAOYSA-N
M.W :	152.19	Pubchem ID :	29352
Synonyms :

Calculated chemistry of [ 18979-50-5 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.57
TPSA :	29.46 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) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	2.33
Log Po/w (WLOGP) :	2.18
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	2.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.531 mg/ml ; 0.00349 mol/l
Class :	Soluble
Log S (Ali) :	-2.59
Solubility :	0.393 mg/ml ; 0.00258 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.74
Solubility :	0.276 mg/ml ; 0.00181 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.13

Safety of [ 18979-50-5 ]

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 [ 18979-50-5 ]

* 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 [ 18979-50-5 ]
Downstream synthetic route of [ 18979-50-5 ]

[ 18979-50-5 ] Synthesis Path-Upstream 1~12

1
[ 258513-95-0 ]
[ 18979-50-5 ]

Reference： [1] European Journal of Medicinal Chemistry, 1999, vol. 34, # 11, p. 919 - 937

2
[ 5736-85-6 ]
[ 18979-50-5 ]

Reference： [1] Journal of Catalysis, 2004, vol. 221, # 1, p. 67 - 76
[2] Patent: EP1489065, 2004, A1, . Location in patent: Page 7
[3] Patent: EP1489065, 2004, A1, . Location in patent: Page 7

3
[ 1467782-94-0 ]
[ 18979-50-5 ]

Reference： [1] RSC Advances, 2013, vol. 3, # 34, p. 14814 - 14828

4
[ 71-23-8 ]
[ 106-51-4 ]
[ 18979-50-5 ]

Yield	Reaction Conditions	Operation in experiment
64%	for 5 h; Reflux	General procedure: To a mixture of ap-benzoquinone (1 mmol) (1) and an alcohol [or alcohol mixture] (4.0 mL),amberlyst-15 (40 mg) was added and the mixture was refluxed, or heated at100 C for 4–7 h until the p-benzoquinone reacted completely (monitored byTLC). The reaction mixture was then filtered and the residue was washedwith ethyl acetate (2 5 mL). The washings were combined with the filtrate;water (25 mL) was added to the mixture and then the latter was extracted withethyl acetate (2 10 mL). The ethyl acetate extract was dried over anhyd.Na2SO4 and the concentrate of the extract was purified by columnchromatography over silica gel using ethyl acetate-petroleum ether mixturesas eluents followed by crystallization from CH2Cl2–petroleum ether. All thep-alkoxyphenols obtained in this study were properly characterized from theirphysical, analytical and spectral data.

Reference： [1] Tetrahedron Letters, 2014, vol. 55, # 1, p. 86 - 89

5
[ 6411-34-3 ]
[ 18979-50-5 ]

Reference： [1] RSC Advances, 2016, vol. 6, # 57, p. 52495 - 52499

6
[ 6411-34-3 ]
[ 18979-50-5 ]
[ 123-31-9 ]

Reference： [1] Tetrahedron, 2004, vol. 60, # 36, p. 7973 - 7981

7
[ 106-94-5 ]
[ 123-31-9 ]
[ 18979-50-5 ]

Reference： [1] Patent: US1883952, 1931, ,
[2] Journal of the American Chemical Society, 1932, vol. 54, p. 298,303, 304
[3] Molecular crystals and liquid crystals, 1982, vol. 88, # 1-4, p. 81 - 86

8
[ 71-23-8 ]
[ 123-31-9 ]
[ 18979-50-5 ]

Reference： [1] Journal of Organic Chemistry USSR (English Translation), 1991, vol. 27, # 9.1, p. 1609 - 1611[2] Zhurnal Organicheskoi Khimii, 1991, vol. 27, # 9, p. 1828 - 1831

9
[ 540-54-5 ]
[ 123-31-9 ]
[ 18979-50-5 ]

Reference： [1] Journal of the American Chemical Society, 1932, vol. 54, p. 1195

10
[ 73083-35-9 ]
[ 18979-50-5 ]

Reference： [1] Synthesis, 1979, p. 988 - 989

11
[ 104307-29-1 ]
[ 18979-50-5 ]
[ 98-86-2 ]

Reference： [1] Journal of Organic Chemistry USSR (English Translation), 1985, vol. 21, # 10, p. 1991 - 1993[2] Zhurnal Organicheskoi Khimii, 1985, vol. 21, # 10, p. 2176 - 2178

12
[ 622-85-5 ]
[ 18979-50-5 ]

Reference： [1] Journal of Organic Chemistry USSR (English Translation), 1985, vol. 21, # 10, p. 1991 - 1993[2] Zhurnal Organicheskoi Khimii, 1985, vol. 21, # 10, p. 2176 - 2178

[ 18979-50-5 ] Synthesis Path-Downstream 1~7

1
[ 18979-50-5 ]
[ 59662-47-4 ]
[ 61733-32-2 ]

Reference： [1]Patent: FR2288732,1976,
    Patent: DE2450088,1976,
    Chem.Abstr.,1976,vol. 85
[2]Patent: DE2535046,1977,
    Chem.Abstr.,1977,vol. 86

2
[ 18979-50-5 ]
[ 88038-94-2 ]
4-(4-n-propylphenyl)-benzoic acid 4'-n-propyloxyphenyl ester [ No CAS ]

Reference： [1]Patent: DE2535046,1977,A1
Chem.Abstr.,1977,vol. 86
Chem.Abstr.,1977,vol. 86

3
[ 18979-50-5 ]
[ 478068-00-7 ]
2-(2-trifluoromethyl-pyridin-4-ylamino)-benzoic acid 4-propoxy-phenyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With dicyclohexyl-carbodiimide In chloroform at 20℃; for 24h;

Reference： [1]Cocco, Maria T.; Congiu, Cenzo; Lilliu, Valentina; Onnis, Valentina [Bioorganic and Medicinal Chemistry Letters, 2004, vol. 14, # 23, p. 5787 - 5791]

4
[ 622-85-5 ]
[ 18979-50-5 ]

Reference： [1]Journal of Organic Chemistry USSR (English Translation),1985,vol. 21,p. 1991 - 1993
Zhurnal Organicheskoi Khimii,1985,vol. 21,p. 2176 - 2178

5
[ 18979-50-5 ]
[ 5731-01-1 ]
C₂₃H₂₂O₃ [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2009,vol. 19,p. 5872 - 5876

6
[ 18979-50-5 ]
[ 57090-45-6 ]
(R)-3-(4-propoxyphenoxy)propane-1,2-diol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
62%	With sodium hydroxide; In ethanol; at 50℃; for 15h;	General procedure: To a solution of 15 mmol of an appropriate phenol 3-3g in 9 mL of EtOH was added at stirring a solution of 0.72 g (18 mmol) of NaOH in 3 mL of water. The mixture was boiled at stirring for 2 h, cooled to 50C, and was added by portions a solution of 1.95 g (17.6 mmol) of rac- or (R)-3-chloropropane-1,2-diol in 3 mL of EtOH. The mixture was boiled at stirring for ~15 h. The reaction completion was fixed by TLC (Rf of reaction products ~0.2, eluent hexane-EtOAc, 6 : 4). On cooling the reaction mixture was diluted with water (70 mL), the reaction products were extracted with Et2O (3 × 60 mL). The combined extracts were washed with 1 M water solution of NaOH (15 mL) to remove phenol residues and dried with MgSO4. The solvent was removed in a vacuum. The crystalline residue was purified by column chromatography on silica gel (eluent hexane-EtOAc,8 : 2-4 : 6). The recrystallization was done from amixture hexane-EtOAc, 5 : 1. NMR spectra of obtained diols (R)-1-1g are identical to the spectra of racemic analogs.

Reference： [1]Russian Journal of Organic Chemistry,2015,vol. 51,p. 202 - 209
Zh. Org. Khim.,2015,vol. 51,p. 214 - 221

7
[ 194222-05-4 ]
[ 18979-50-5 ]
tert-butyl (1R,3r,5S)-3-(4-propoxyphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
50%	With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 0 - 20℃; for 16h;Inert atmosphere;	General procedure: . Following GP1, under N2 atmosphere, to a 0C. solution of <strong>[194222-05-4]tert-butyl (1R,3s,5S)-3-hydroxybicyclo[3.2.1]octane-8-carboxylate</strong> (0.18 g, 1.05 eq., 0.77 mmol), 4-propoxyphenol (0.11 g, 1 eq., 0.73 mmol), and PPh3 (0.2 g, 1.05 eq., 0.77 mmol) in dry THF (4 mL) was added dropwise diisopropyl azodicarboxylate (0.15 mL, 1.05 eq., 0.77 mmol). The reaction crude was allowed to warm to room temperature and stirred for 16 h. Then, the mixture was quenched with HCl (10 mL) and extracted with EtOAc (25 mL). The organic extracts were washed with brine (10 mL), dried over Na2SO4 and concentrated in vacuo to furnish the crude product, which was purified by flash chromatography eluting with cyclohexane/EtOAc (0 to 100%) to give the pure title compound as colourless oil (0.13 g, 50%). UPLC-MS (method A): Rt. 2.66 min (TIC); ionization ES+362 [M+H]+.

Reference： [1]Patent: US2019/135778,2019,A1 .Location in patent: Paragraph 0139; 0111

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P321
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P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
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.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
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:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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Physical hazards
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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
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
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H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
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Health hazards
Code	Phrase
H300	Fatal if swallowed
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
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H316	Causes mild skin irritation
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H319	Causes serious eye irritation
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H331	Toxic if inhaled
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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. 18979-50-5 ] {[proInfo.proName]}

Quality Control of [ 18979-50-5 ]

Related Doc. of [ 18979-50-5 ]

Product Details of [ 18979-50-5 ]

Calculated chemistry of [ 18979-50-5 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 18979-50-5 ]

Application In Synthesis of [ 18979-50-5 ]

[ 18979-50-5 ] Synthesis Path-Upstream 1~12

[ 18979-50-5 ] Synthesis Path-Downstream 1~7

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry