[ CAS No. 54-16-0 ] {[proInfo.proName]}

Name: 54-16-0|2-(5-Hydroxy-1H-indol-3-yl)acetic acid|98%
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Quality Control of [ 54-16-0 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 54-16-0 ]

Product Details of [ 54-16-0 ]

CAS No. :	54-16-0	MDL No. :	MFCD00005639
Formula :	C₁₀H₉NO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DUUGKQCEGZLZNO-UHFFFAOYSA-N
M.W :	191.18	Pubchem ID :	1826
Synonyms :	5-HIAA;NSC 90432;Hydroxyindoleacetic acid;5-hydroxy IAA;5-Hydroxyindoleacetic Acid	Chemical Name :	2-(5-Hydroxy-1H-indol-3-yl)acetic acid

Calculated chemistry of [ 54-16-0 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	51.87
TPSA :	73.32 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.75
Log Po/w (XLOGP3) :	1.05
Log Po/w (WLOGP) :	1.5
Log Po/w (MLOGP) :	0.53
Log Po/w (SILICOS-IT) :	1.72
Consensus Log Po/w :	1.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.03
Solubility :	1.78 mg/ml ; 0.00932 mol/l
Class :	Soluble
Log S (Ali) :	-2.18
Solubility :	1.26 mg/ml ; 0.0066 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.49
Solubility :	0.619 mg/ml ; 0.00324 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

Safety of [ 54-16-0 ]

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 [ 54-16-0 ]

* 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 [ 54-16-0 ]
Downstream synthetic route of [ 54-16-0 ]

[ 54-16-0 ] Synthesis Path-Upstream 1~7

1
[ 54-16-0 ]
[ 154-02-9 ]

Yield	Reaction Conditions	Operation in experiment
47%	Stage #1: With lithium aluminium tetrahydride In tetrahydrofuranInert atmosphere; Reflux Stage #2: With water In tetrahydrofuran for 0.5 h; Cooling with ice	Structural Unit F-3; 3-(2-Hydroxy-ethyl)-1H-indole (F-3)LiAlH₄(1.99 g, 52.3 mmol) was placed in abs. THF (60 ml), under argon, and (5-hydroxy-1H-indol-3-yl)-acetic acid (5.00 g, 26.2 mmol) in abs. THF (100 ml) was added in the course of 30 min. The mixture was boiled for 3 h under reflux. For working up, THF (10 ml) and H₂O (4 ml) were added to the mixture, while cooling with ice, and stirring was carried out for 30 min. The mixture was filtered over Celite and rinsed with dichloromethane (150 ml), and the filtrate was concentrated in vacuo.Yield: 2.17 g (47percent)¹H-NMR (DMSO-d₆): 2.74 (2H, m); 3.60 (3H, m); 6.58 (1H, m); 6.78 (1H, s); 6.99 (1H, s); 7.08 (1H, d); 10.5 (1H, bs).

Reference： [1] Patent: US2010/48554, 2010, A1, . Location in patent: Page/Page column 18
[2] Patent: WO2004/43967, 2004, A1, . Location in patent: Page/Page column 65-66

2
[ 4382-53-0 ]
[ 54-16-0 ]

Reference： [1] Journal of Organic Chemistry, 1959, vol. 24, p. 179,183
[2] Journal of the American Chemical Society, 1954, vol. 76, p. 5579,5584
[3] Journal of Organic Chemistry, 1959, vol. 24, p. 179,183
[4] Journal of the American Chemical Society, 1954, vol. 76, p. 5579,5584

3
[ 1453-97-0 ]
[ 54-16-0 ]

Reference： [1] Journal of Organic Chemistry, 1959, vol. 24, p. 179,183
[2] Journal of the American Chemical Society, 1954, vol. 76, p. 5579,5584

4
[ 1215-59-4 ]
[ 54-16-0 ]

Reference： [1] Journal of the American Chemical Society, 1954, vol. 76, p. 5579,5584

5
[ 92438-11-4 ]
[ 54-16-0 ]

Reference： [1] Journal of the American Chemical Society, 1954, vol. 76, p. 5579,5584

6
[ 3471-31-6 ]
[ 54-16-0 ]

Reference： [1] Il Farmaco; edizione scientifica, 1956, vol. 11, # 3, p. 219 - 220

7
[ 2436-17-1 ]
[ 54-16-0 ]

Reference： [1] Il Farmaco; edizione scientifica, 1956, vol. 11, # 3, p. 219 - 220

[ 54-16-0 ] Synthesis Path-Downstream 1~7

1
[ 3471-31-6 ]
[ 54-16-0 ]

Reference： [1]Farmaco, Edizione Scientifica,1956,vol. 11,p. 219 - 220

2
[ 54-16-0 ]
[ 154-02-9 ]

Yield	Reaction Conditions	Operation in experiment
47%		Structural Unit F-3; 3-(2-Hydroxy-ethyl)-1H-indole (F-3)LiAlH4 (1.99 g, 52.3 mmol) was placed in abs. THF (60 ml), under argon, and (5-hydroxy-1H-indol-3-yl)-acetic acid (5.00 g, 26.2 mmol) in abs. THF (100 ml) was added in the course of 30 min. The mixture was boiled for 3 h under reflux. For working up, THF (10 ml) and H2O (4 ml) were added to the mixture, while cooling with ice, and stirring was carried out for 30 min. The mixture was filtered over Celite and rinsed with dichloromethane (150 ml), and the filtrate was concentrated in vacuo.Yield: 2.17 g (47%)1H-NMR (DMSO-d6): 2.74 (2H, m); 3.60 (3H, m); 6.58 (1H, m); 6.78 (1H, s); 6.99 (1H, s); 7.08 (1H, d); 10.5 (1H, bs).

Reference： [1]Patent: US2010/48554,2010,A1 .Location in patent: Page/Page column 18
[2]Patent: WO2004/43967,2004,A1 .Location in patent: Page/Page column 65-66

3
[ 54-16-0 ]
[ 63700-19-6 ]
[ 18430-05-2 ]
[ 19237-51-5 ]

Reference： [1]Analytical Chemistry,2009,vol. 81,p. 8417 - 8425

4
[ 54-16-0 ]
[ 3471-31-6 ]

Reference： [1]Patent: US2015/353489,2015,A1
[2]Patent: US2019/224165,2019,A1

5
[ 54-16-0 ]
[ 92822-02-1 ]
1-[4-(4-fluorobenzyl)piperidin-1-yl]-2-(5-hydroxy-1H-indol-3-yl)ethanone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
96%	Stage #1: 5-Hydroxyindole-3-acetic acid With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate In N,N-dimethyl-formamide at 20℃; for 0.5h; Stage #2: 4-(4-fluorobenzyl)piperidine With triethylamine In N,N-dimethyl-formamide	1 General procedure for the synthesis of derivatives 1-[4-(4-fluorobenzyl)piperidin-1-yl]-2-(1H-indol-3-yl)ethanones (10-11) General procedure: A mixture of (5-hydroxy-1H-indol-3-yl)acetic acid (5)(0.5 mmol) with N,N,N0 ,N0-tetramethyl-O-(1H-benzotriazol-1-yl)uronium hexafluorophosphate (HBTU) (190 mg, 0.5 mmol) inDMF (2 mL) was stirred for 30 min at room temperature. Successively,the appropriate benzylpiperidine (1 mmol) and TEA(70 lL, 0.5 mmol) were added and the mixture was stirred for2 h at room temperature. The reaction mixture was then quenchedwith H2O (10 mL) and extracted with EtOAc (3 10 mL). Theorganic phases were dried with Na2SO4 and concentrated in vacuo.The crude compound was purified by flash chromatography (cyclohexane/EtOAc 40:60) and crystallized by treatment with Et2O togive the desired final products 10-11.Spectral data of compounds 1-(4-benzylpiperidin-1-yl)-2-(5-hydroxy-1H-indol-3-yl)ethanone (10) are in accordance with literature.15 4.1.5.1 1-[4-(4-Fluorobenzyl)piperidin-1-yl]-2-(5-hydroxy-1H-indol-3-yl)ethanone (11) Yield 96%; mp 190-191 C; Rf = 0.30 1H NMR (DMSO-d6) 0.89-4.38 (m, 11H), 3.63 (s, 2H, CH2CO), 6.58 (d, 1H, ArH),6.88 (s, 1H, ArH), 7.07-7.18 (m, 6H, ArH), 8.57 (s, 1H, OH), 10.54 (bs, 1H, NH). Anal. Calcd for C22H23FN2O2: C, 72.11; H, 6.33; N, 7.64. Found: C, 72.22; H, 6.23; N, 7.75.

Reference： [1]Buemi, Maria Rosa; De Luca, Laura; Ferro, Stefania; Russo, Emilio; De Sarro, Giovambattista; Gitto, Rosaria [Bioorganic and Medicinal Chemistry, 2016, vol. 24, # 7, p. 1513 - 1519]

6
[ 54-16-0 ]
[ 124-30-1 ]
[ 1192062-20-6 ]

Yield	Reaction Conditions	Operation in experiment
74%	Stage #1: 5-Hydroxyindole-3-acetic acid With triethylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide for 0.5h; Stage #2: 1-aminooctadecane In N,N-dimethyl-formamide at 20℃;	14 Preparation of 2-(5-hydroxy-1H-indol-3-yl)-N-octadecylacetamide (Compound I-39) Example 14 Preparation of 2-(5-hydroxy-1H-indol-3-yl)-N-octadecylacetamide (Compound I-39) Commercial 5-hydroxy-indolyl-3-acetic acid (0.11 mmol, 0.021 g) was mixed with HATU (0.11 mmol, 0.042 g) and triethylamine (0.5 mL, co-solvent) in DMF (2 mL, anhydrous). The reaction mixture was stirred for 30 minutes and octadecylamine (0.1 mmol, 0.026 g) was added. The reaction mixture was stirred at room temperature for overnight (monitored by HPLC). Upon reaction completion, NH4Cl (10 mL, aq., saturated) was added and the solid was collected by filtration, washed with water (10 mL2), NaHCO3 (10 mL2, aq., saturated) and finally by acetonitrile (2 mL). The product was dried under the vacuum to afford the desired compound as an off-white solid (74%, 0.033 g). 1H-NMR (500 MHz, (CD3)2SO): 0.84 (t, 3H, J=6.9 Hz), 1.18-1.29 (m, 12H), 1.38 (m, 2H), 3.01 (s, 2H), 6.54 (d, 1H, J=7.1 Hz), 6.81 (s, 1H), 7.00 (d, 1H, J=2.2 Hz), 7.09 (d, 1H, J=7.1 Hz), 7.82 (t, 1H, J=5.7 Hz), 8.52 (s, 1H), 10.49 (s, 1H). 13C NMR (125 MHz, (CD3)2SO): d 13.2, 23.2, 25.8, 29.3-29.7 (11C), 30.4, 31.2, 36.9, 102.6, 108.0, 111.2, 111.5, 123.8, 127.9, 130.6, 150.1, 170.5; ES-MS: mass calc'd for Chemical Formula C28H46N2O2 443.7 (MH+). Found (M+Na) m/z 465.3.

Reference： [1]Current Patent Assignee: SIGNUM BIOSCIENCES, INC. - US9486441, 2016, B2 Location in patent: Page/Page column 129; 130

7
[ 54-16-0 ]
[ 4350-09-8 ]
[ 2226734-46-7 ]

Yield	Reaction Conditions	Operation in experiment
62%	Stage #1: 5-Hydroxyindole-3-acetic acid With 1-hydroxy-pyrrolidine-2,5-dione; dicyclohexyl-carbodiimide In N,N-dimethyl-formamide at 20℃; for 0.5h; Stage #2: L-5-HTP With triethylamine In N,N-dimethyl-formamide for 1h;	1 Intermediate 1. (S)-3-(5-hydroxy-lH-indol-3-yl)-2-(2-(5-hydroxy-lH- yl)acetamido)propanoic acid To a solution of 2-(5-hydroxy-lH-indol-3-yl)acetic acid (191 mg, 1.0 equiv.) in DMF (3 mL) was added N-hydroxysuccinimide (126 mg, 1.1 equiv.) and N,iV- dicyclohexylcarbodiimide (DCC) (216 mg, 1.05 equiv.) at room temperature and the reaction mixture was stirred for 30 min. The solution was then filtered and added slowly to a solution of 5-hydroxytryptophan (264 mg, 1.2 equiv.) and trimethylamine (Et3N) (280 iL, 2.0 equiv.) in DMF (3 mL). The reaction mixture was then stirred for another 1 h. After filtration, the solution was purified using reverse phase chromatography using a gradient of acetonitrile/water, 0-100% over 20 min to give the desired Intermediate 1 (243 mg, 62%). 1H NMR (500 MHz, DMSO) δ 12.52 (broad, 1H), 10.49 (s, 1H), 10.47 (s, 1H), 7.99 (d, J = 8.0 Hz, 1H), 7.09 (m, 2H), 6.99 (s, 1H), 6.94 (s, 1H), 6.81 (m, 2H), 6.56 (m, 2H), 4.30 (dd, 1H), 3.95 (s, 1H), 3.41 (m, 2H), 3.03 (dd, 1H), 2.92 (dd, 1H); 13C NMR (125 MHz, DMSO) δ 173.4, 170.6, 150.2, 150.1, 130.6, 130.5, 128.0, 127.8, 124.0, 123.9, 111.6, 111.5, 111.25, 111.22, 108.7, 107.7, 102.6, 102.1, 52.8, 48.6, 27.3; LCMS found m/z 394.3 (M+l).
62%	Stage #1: 5-Hydroxyindole-3-acetic acid; L-5-HTP With 1-hydroxy-pyrrolidine-2,5-dione; dicyclohexyl-carbodiimide In N,N-dimethyl-formamide Stage #2: With triethylamine at 20℃;

Reference： [1]Current Patent Assignee: MASS GENERAL BRIGHAM INC - WO2018/94005, 2018, A1 Location in patent: Page/Page column 72; 73
[2]Wang, Cuihua; Keliher, Edmund; Zeller, Matthias W.G.; Wojtkiewicz, Gregory R.; Aguirre, Aaron D.; Buckbinder, Leonard; Kim, Hye-Yeong; Chen, Jianqing; Maresca, Kevin; Ahmed, Maaz S.; Motlagh, Negin Jalali; Nahrendorf, Matthias; Chen, John W. [Proceedings of the National Academy of Sciences of the United States of America, 2019, vol. 116, # 24, p. 11966 - 11971]

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Ghs Precautionary Statements

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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
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
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
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
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
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
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. 54-16-0 ] {[proInfo.proName]}

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[ 54-16-0 ] Synthesis Path-Upstream 1~7

[ 54-16-0 ] Synthesis Path-Downstream 1~7

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