[ CAS No. 33781-38-3 ] {[proInfo.proName]}

Name: 33781-38-3|5-Chloro-2,3-dihydro-1H-inden-1-ol|95%
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3d Animation Molecule Structure of 33781-38-3

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Quality Control of [ 33781-38-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 33781-38-3 ]

SDS Specification

Alternatived Products of [ 33781-38-3 ]

Product Details of [ 33781-38-3 ]

CAS No. :	33781-38-3	MDL No. :	MFCD11219500
Formula :	C₉H₉ClO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WDXUNFVYUDYDQA-UHFFFAOYSA-N
M.W :	168.62	Pubchem ID :	22504804
Synonyms :

Calculated chemistry of [ 33781-38-3 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.24
TPSA :	20.23 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) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	2.09
Log Po/w (WLOGP) :	2.0
Log Po/w (MLOGP) :	2.37
Log Po/w (SILICOS-IT) :	2.81
Consensus Log Po/w :	2.25

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.61
Solubility :	0.418 mg/ml ; 0.00248 mol/l
Class :	Soluble
Log S (Ali) :	-2.14
Solubility :	1.21 mg/ml ; 0.00716 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.03
Solubility :	0.157 mg/ml ; 0.000931 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.0

Safety of [ 33781-38-3 ]

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 [ 33781-38-3 ]

* 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 [ 33781-38-3 ]
Downstream synthetic route of [ 33781-38-3 ]

[ 33781-38-3 ] Synthesis Path-Upstream 1~5

1
[ 33781-38-3 ]
[ 42348-86-7 ]

Yield	Reaction Conditions	Operation in experiment
85%	With tert.-butylhydroperoxide In water at 100℃; for 24 h;	General procedure: Caution. tert-Butyl hydroperoxide is an exceptionally dangerous chemical that is highly reactive, flammable, and toxic. It is corrosive to skin and mucous membranes and causes respiratory distress when inhaled. A solution of secondary alcohol (1 mmol) and 70percent TBHP (6 or 10 equiv.) was stirred at 100 °C for 24 h. The reaction mixture was quenched with the saturated solution of sodium thiosulfate (5 mL) and extracted with dichloromethane (3 x 10 mL). The combined dichloromethane extracts were dried over anhydrous Na₂SO₄ and filtered, and then the solvent was removed under reduced pressure. The residue was purified by flash column chromatography on silica gel with PE or PE/EtOAc as the eluent to obtain the desired products.

Reference： [1] Synthetic Communications, 2016, vol. 46, # 21, p. 1747 - 1758
[2] Chinese Journal of Chemistry, 2017, vol. 35, # 9, p. 1391 - 139

2
[ 33781-38-3 ]
[ 42348-86-7 ]
[ 1330776-76-5 ]

Reference： [1] Synlett, 2011, # 20, p. 3031 - 3035

3
[ 42348-86-7 ]
[ 33781-38-3 ]

Yield	Reaction Conditions	Operation in experiment
94.8%	With sodium tetrahydroborate; water In tetrahydrofuran at 0 - 20℃; for 13 h;	To a solution of 5-chloro-2,3-dihydro-1H-inden-1-one (500g. 301.2 mrnol) in TI-IF (500 mL) was added sodium borohydride solution (23.0 g, 602.4 mmol) in water (100 mE) at 0 °C drop-wise in I h. The resulting reaction mixture was stirred at ambient temperalure for 12 h. After completion, thereaction mixture was quenched with water (500 mL) and extracted with ethyl acetate (3 x 1500 mE), The organic layers were combined, dried over sodium sulfate and concentrated under reduced pressure to obtain a racemic mixture of (S)-5-chioro-2,3-dihydro- IH-inden- 1 -ol and (R)-5-chloro-2,3-dihydro- 1H-inden- 1-ol (48.0 g, 94.8 percent yield), which was used in next step without purification.

Reference： [1] Journal of the American Chemical Society, 2005, vol. 127, # 30, p. 10482 - 10483
[2] Patent: WO2017/147410, 2017, A1, . Location in patent: Page/Page column 134; 135
[3] Bulletin de la Societe Chimique de France, 1973, p. 3096 - 3099
[4] Journal of Medicinal Chemistry, 2005, vol. 48, # 5, p. 1563 - 1575
[5] Journal of Medicinal Chemistry, 2005, vol. 48, # 6, p. 1796 - 1805
[6] Patent: US2006/25601, 2006, A1, . Location in patent: Page/Page column 11
[7] Patent: US2004/209936, 2004, A1,
[8] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 23, p. 6463 - 6466
[9] Journal of Organic Chemistry, 2018, vol. 83, # 1, p. 452 - 458
[10] Journal of Organic Chemistry, 2018, vol. 83, # 8, p. 4348 - 4354

4
[ 3946-29-0 ]
[ 33781-38-3 ]

Reference： [1] Bulletin de la Societe Chimique de France, 1973, p. 3096 - 3099

5
[ 108-90-7 ]
[ 33781-38-3 ]

Reference： [1] Bulletin de la Societe Chimique de France, 1973, p. 3096 - 3099

[ 33781-38-3 ] Synthesis Path-Downstream 1~3

1
[ 42348-86-7 ]
[ 33781-38-3 ]

Yield	Reaction Conditions	Operation in experiment
94.8%	With sodium tetrahydroborate; water; In tetrahydrofuran; at 0 - 20℃; for 13h;	To a solution of <strong>[42348-86-7]5-chloro-2,3-dihydro-1H-inden-1-one</strong> (500g. 301.2 mrnol) in TI-IF (500 mL) was added sodium borohydride solution (23.0 g, 602.4 mmol) in water (100 mE) at 0 C drop-wise in I h. The resulting reaction mixture was stirred at ambient temperalure for 12 h. After completion, thereaction mixture was quenched with water (500 mL) and extracted with ethyl acetate (3 x 1500 mE), The organic layers were combined, dried over sodium sulfate and concentrated under reduced pressure to obtain a racemic mixture of (S)-5-chioro-2,3-dihydro- IH-inden- 1 -ol and (R)-5-chloro-2,3-dihydro- 1H-inden- 1-ol (48.0 g, 94.8 % yield), which was used in next step without purification.
	With sodium tetrahydroborate; In methanol; at 20℃; for 3h;	Sodium borohydride (2.3 g, 60.2 mmol) was added to a solution of <strong>[42348-86-7]5-chloro-1-indanone</strong> (10.0 g, 60.2 mmol) in MeOH (300 mL), and stirred for 3 hours at room temperature. The reaction was quenched with H2O (100 mL), and extracted with CH2Cl2 (3*100 mL). The combined extracts were dried over MgSO4 and concentrated. The organic residue was dissolved in toluene (300 mL) and treated with p-toluenesulfonic acid monohydrate (1.2 g, 6.02 mmol), which was stirred for 1 hour at 90 C. The reaction was cooled to room temperature, washed with brine (150 mL), dried over MgSO4, and concentrated to give 6.9 g (76%-two steps) of the subtitle compound, which was used without further purification.
	With sodium borohydrid; In methanol; diethyl ether;	Step 4. Preparation of 5-Chloro-indan-1-ol (Compound 22D) To a precooled (5-10 C.) solution of 5-chloro-indan-1-one (2.0 g, 12 mmoles) in 33 mL of anhydrous methanol was added sodium borohydride (0.43 g, 11 mmoles). The reaction mixture was stirred at 10 C. for 2 hrs and then at room temperature for 18 hrs. The reaction mixture was evaporated to afford a yellow residue. The residue was dissolved in 200 mL of diethyl ether and then washed with water (2100 mL), with 0.10 N hydrochloric acid (2100 mL), and then with brine (100 mL). The organic layer was separated, dried (sodium sulfate), filtered, and the filtrate was evaporated to provide the title compound in good purity. MS m/z 167 (M-1).

With sodium tetrahydroborate; In methanol; at 20℃; for 1.5h;Inert atmosphere;

General procedure: NaBH4 (1.49 g, 39.3 mmol) was added to a solution of 6-methoxyindan-1-one (5.50 g, 33.9 mmol) in MeOH (100 mL) and stirred for 90 min at r.t. The reaction was quenched with H2O (400 mL) and themixture stirred for 15 min. The resulting mixture was extracted with Et2O (3 × 150 mL). The combined extracts were dried (MgSO4), filteredand concentrated to afford 6-methoxyindan-1-ol (5.82 g, quantitative yield) as a yellow oil.

Reference： [1]Journal of the American Chemical Society,2005,vol. 127,p. 10482 - 10483
[2]Patent: WO2017/147410,2017,A1 .Location in patent: Page/Page column 134; 135
[3]Bulletin de la Societe Chimique de France,1973,p. 3096 - 3099
[4]Journal of Medicinal Chemistry,2005,vol. 48,p. 1563 - 1575
[5]Journal of Medicinal Chemistry,2005,vol. 48,p. 1796 - 1805
[6]Patent: US2006/25601,2006,A1 .Location in patent: Page/Page column 11
[7]Patent: US2004/209936,2004,A1
[8]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 6463 - 6466
[9]Journal of Organic Chemistry,2018,vol. 83,p. 452 - 458
[10]Journal of Organic Chemistry,2018,vol. 83,p. 4348 - 4354
[11]Synthesis,2018,vol. 50,p. 4963 - 4981
[12]Angewandte Chemie - International Edition,2019,vol. 58,p. 17567 - 17571
Angew. Chem.,2019,vol. 131,p. 17731 - 17735,5

2
[ 33781-38-3 ]
[ 42348-86-7 ]

Yield	Reaction Conditions	Operation in experiment
85%	With tert.-butylhydroperoxide; In water; at 100℃; for 24h;	General procedure: Caution. tert-Butyl hydroperoxide is an exceptionally dangerous chemical that is highly reactive, flammable, and toxic. It is corrosive to skin and mucous membranes and causes respiratory distress when inhaled. A solution of secondary alcohol (1 mmol) and 70% TBHP (6 or 10 equiv.) was stirred at 100 C for 24 h. The reaction mixture was quenched with the saturated solution of sodium thiosulfate (5 mL) and extracted with dichloromethane (3 x 10 mL). The combined dichloromethane extracts were dried over anhydrous Na2SO4 and filtered, and then the solvent was removed under reduced pressure. The residue was purified by flash column chromatography on silica gel with PE or PE/EtOAc as the eluent to obtain the desired products.

Reference： [1]Synthetic Communications,2016,vol. 46,p. 1747 - 1758
[2]Chinese Journal of Chemistry,2017,vol. 35,p. 1391 - 139

3
[ 33781-38-3 ]
[ 62882-02-4 ]

Reference： [1]Synthesis,2018,vol. 50,p. 4963 - 4981

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P321
P322
P330	Rinse mouth.
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P353	Rinse skin with water/shower.
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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.
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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
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
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely 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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H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
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H301	Toxic if swallowed
H302	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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H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
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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. 33781-38-3 ] {[proInfo.proName]}

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Calculated chemistry of [ 33781-38-3 ]

Physicochemical Properties

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Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

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Application In Synthesis of [ 33781-38-3 ]

[ 33781-38-3 ] Synthesis Path-Upstream 1~5

[ 33781-38-3 ] Synthesis Path-Downstream 1~3

Related Functional Groups of [ 33781-38-3 ]

Aryls

Chlorides

Alcohols

Precautionary Statements-General

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Environmental hazards

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[ 33781-38-3 ]