[ CAS No. 79068-31-8 ] {[proInfo.proName]}

Name: 79068-31-8|Methyl 3-hydroxy-1H-pyrrole-2-carboxylate|97%
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SKU: A103465
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Quality Control of [ 79068-31-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 79068-31-8 ]

SDS Specification

Alternatived Products of [ 79068-31-8 ]

Product Details of [ 79068-31-8 ]

CAS No. :	79068-31-8	MDL No. :	MFCD11975599
Formula :	C₆H₇NO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WDPQPKMCONIREA-UHFFFAOYSA-N
M.W :	141.13	Pubchem ID :	54711834
Synonyms :

Calculated chemistry of [ 79068-31-8 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	34.1
TPSA :	62.32 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) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.35
Log Po/w (XLOGP3) :	1.09
Log Po/w (WLOGP) :	0.51
Log Po/w (MLOGP) :	-0.56
Log Po/w (SILICOS-IT) :	0.77
Consensus Log Po/w :	0.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.64
Solubility :	3.24 mg/ml ; 0.0229 mol/l
Class :	Very soluble
Log S (Ali) :	-1.99
Solubility :	1.44 mg/ml ; 0.0102 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.08
Solubility :	11.7 mg/ml ; 0.0826 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

Safety of [ 79068-31-8 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 79068-31-8 ]

* 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 [ 79068-31-8 ]
Downstream synthetic route of [ 79068-31-8 ]

[ 79068-31-8 ] Synthesis Path-Upstream 1~3

1
[ 57224-14-3 ]
[ 1972-28-7 ]
[ 1193-62-0 ]
[ 79068-31-8 ]
[ 79068-33-0 ]
[ 79068-30-7 ]

Reference： [1] Liebigs Annalen der Chemie, 1981, # 6, p. 1073 - 1088

2
[ 80-63-7 ]
[ 616-34-2 ]
[ 79068-31-8 ]

Reference： [1] Patent: US4748183, 1988, A,
[2] Patent: EP249236, 1991, B1,

3
[ 57224-14-3 ]
[ 1972-28-7 ]
[ 1193-62-0 ]
[ 79068-31-8 ]
[ 79068-33-0 ]
[ 79068-30-7 ]

Reference： [1] Liebigs Annalen der Chemie, 1981, # 6, p. 1073 - 1088

[ 79068-31-8 ] Synthesis Path-Downstream 1~17

1
[ 63460-32-2 ]
[ 79068-31-8 ]
[ 123342-06-3 ]

Reference： [1]Journal of Medicinal Chemistry,1991,vol. 34,p. 2186 - 2194

2
[ 57224-14-3 ]
[ 1972-28-7 ]
[ 1193-62-0 ]
[ 79068-31-8 ]
[ 79068-33-0 ]
[ 79068-30-7 ]

Reference： [1]Liebigs Annalen der Chemie,1981,p. 1073 - 1088

3
[ 79068-31-8 ]
[ 77-78-1 ]
3-Methoxy-1-methyl-1H-pyrrole-2-carboxylic acid methyl ester [ No CAS ]

Reference： [1]Tetrahedron Letters,1996,vol. 37,p. 6657 - 6660

4
[ 79068-31-8 ]
[ 113602-74-7 ]

Reference： [1]Journal of Medicinal Chemistry,1991,vol. 34,p. 2186 - 2194

5
[ 79068-31-8 ]
[ 113602-70-3 ]

Reference： [1]Journal of Medicinal Chemistry,1991,vol. 34,p. 2186 - 2194

6
[ 79068-31-8 ]
[ 113589-15-4 ]

Reference： [1]Journal of Medicinal Chemistry,1991,vol. 34,p. 2186 - 2194

7
[ 79068-31-8 ]
[ 98-59-9 ]
[ 874144-74-8 ]

Yield	Reaction Conditions	Operation in experiment
	With N-ethyl-N,N-diisopropylamine; In dichloromethane; at 0 - 20℃; for 4h;	Method B 1C. Preparation of Methyl 3-(tosyloxy)-1H-pyrrole-2-carboxylate; Diisopropylethylamine (7.1 mL, 40.7 mmole) and then a solution of TsCl (6.46 gm, 33.9 mole) in dry DCM (20 mL) were added to an ice-cooled solution of <strong>[79068-31-8]methyl 3-hydroxy-1H-pyrrole-2-carboxylate</strong> (4.78 gm; 33.9 mmole) in dry DCM (80 mL) under a dry N2 atmosphere. After 2 hr, the reaction was removed from the bath and allowed to warm to RT. After 2 hr, this was washed with water, dried (Na2SO4), and the solvents removed to leave methyl 3-(tosyloxy)-1H-pyrrole-2-carboxylate (10 gm) as a solid. 1H NMR (CDCl3): 2.39 (s, 3H), 3.64 (s, 3H), 6.06 (m, 1H), 6.75 (m, 1H), 7.26 (m, 2H), 7.71 (m, 2H); MS: 311(M+H)+; HPLC Ret Time: 1.28 min (YMC Xterra S7 3.0×50 mm column, 2 min gradient, 5 mL/min).

Reference： [1]Patent: US2006/14745,2006,A1 .Location in patent: Page/Page column 10

8
[ 79068-31-8 ]
[ 75-26-3 ]
[ 123342-06-3 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In (2S)-N-methyl-1-phenylpropan-2-amine hydrate; N,N-dimethyl-formamide;	EXAMPLE 106 Methyl 3-(1-methylethoxy)-1H-pyrrole-2-carboxylate Methyl 3-hydroxy-1H-pyrrole-2-carboxylate (2.0 g, 0.014 moles) is dissolved in DMF (15 mL) under nitrogen. Potassium carbonate (2.8 g, 0.020 moles) is added followed by 2-bromopropane (5 mL, 0.05 moles) and the mixture is stirred at room temperature for 18 hours, then at 50 C. for 3 hours, then stirred into ice water (400 mL). The mixture is extracted with CH2 Cl2 (3x) and the combined extracts are washed with brine (2x) and dried over MgSO4. Removal of the solvent under reduced pressure leaves the crude product as a crystalline residue. Recrystallization from ether gave the pure product (1.6 g); mp 77-79 C.
	With potassium carbonate; In (2S)-N-methyl-1-phenylpropan-2-amine hydrate; N,N-dimethyl-formamide;	EXAMPLE 106 Methyl 3-(1-methylethoxy)-1 H -pyrrole-2-carboxylate. Methyl 3-hydroxy-1 H -pyrrole-2-carboxylate (2.0 g, 0.014 moles) is dissolved in DMF (15 mL) under nitrogen. Potassium carbonate (2.8 g, 0.020 moles) is added followed by 2-bromopropane (5 mL, 0.05 moles) and the mixture is stirred at room temperature for 18 hours, then at 50C for 3 hours, then stirred into ice water (400 mL). The mixture is extracted with CH2Cl2 (3) and the combined extracts are washed with brine (2) and dried over MgSO4. Removal of the solvent under reduced pressure leaves the crude product as a crystalline residue. Recrystallization from ether gave the pure product (1.6 g); mp 77-79C.

Reference： [1]Patent: US4748183,1988,A
[2]Patent: EP249236,1991,B1

9
[ 80-63-7 ]
[ 616-34-2 ]
[ 79068-31-8 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium;	EXAMPLE 102 Methyl 3-hydroxy-1H-pyrrole-2-carboxylate Prepared by the method described in Example 101 from methyl glycinate (22 g, 0.25 moles), methyl alpha-chloroacrylate (29.8 g, 0.25 moles), and sodium (17 g, 0.74 moles). The following filtration through silica gel and evaporation of the filtrate, the product is obtained pure and crystalline (18.6 g); mp 100-102 C.
	With sodium;	EXAMPLE 102 Methyl 3-hydroxy-1 H -pyrrole-2-carboxylate. Prepared by the method described in Example 101 from methyl glycinate (22 g, 0.25 moles), methyl alpha-chloroacrylate (29.8 g, 0.25 moles), and sodium (17 g, 0.74 moles). Following filtration through silica gel and evaporation of the filtrate, the product is obtained pure and crystalline (18.6 g); mp 100-102C.

Reference： [1]Patent: US4748183,1988,A
[2]Patent: EP249236,1991,B1

10
[ 79068-31-8 ]
methyl 4-bromo-3-hydroxy-1H-pyrrol-2-yl-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
44%	With N-Bromosuccinimide; In tetrahydrofuran; methanol; at 0 - 20℃; for 4h;	NBS (63 mg,0.35 mmol) was added to a solution of 1 (100 mg, 0.70 mmol) in 10 mL of THF - CH3OH (1:1, v/v) at 0 C and the mixture was stirred at roomtemperature. After 2 h, NBS (50.4 mg, 0.28 mmol) was added again to the mixture at 0 C, and it was stirred at room temperature for 2 h. The solvent wasremoved in vacuo, and water (15 mL) was added to the residue. The aqueouslayer was extracted three times with EtOAc (30 mL). The organic layers weregathered together, washed with water and brine, dried over MgSO4, filtered,and concentrated in vacuo. Et2O (10 mL) was added to the dry residue todiscard succinimide. The filtrate was concentrated in vacuo, and heptane(10 mL) was added to the dry residue to afford 4 as an orange powder (68.6 mg,44% yield).

Reference： [1]Tetrahedron Letters,2017,vol. 58,p. 2537 - 2541

11
[ 79068-31-8 ]
methyl 4-bromo-3-hydroxy-1H-pyrrol-2-yl-carboxylate [ No CAS ]
methyl 4,5-dibromo-3-hydroxy-1H-pyrrol-2-yl-carboxylate [ No CAS ]

Reference： [1]Tetrahedron Letters,2017,vol. 58,p. 2537 - 2541

12
[ 79068-31-8 ]
methyl 5-chloro-3-hydroxy-1H-pyrrol-2-yl-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
20%		SO2Cl2 (1 M in CH2Cl2, 1.41 mL, 1.41 mmol) was added to a solution of 1 (100 mg, 0.70 mmol) in CH2Cl2 (17 mL), and the mixture was stirred during 12 h at room temperature. The mixture was concentrated in vacuo and the dry residue was suspended in AcOH (20 mL) and HCl gaz was bubbled into the mixture until saturation. The mixture was stirredfor 2 days at room temperature. The mixture was concentrated in vacuo, andthe dry residue was purified by column chromatography on silica gel (heptane- EtOAc, 1:1) to give 7 as a yellowish solid (21 mg, 17% yield, 20% brsm) and 1(15 mg).

Reference： [1]Tetrahedron Letters,2017,vol. 58,p. 2537 - 2541

13
[ 79068-31-8 ]
[ 75-03-6 ]
methyl 3-ethoxy-1H-pyrrole-2-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
76%	With potassium carbonate; In N,N-dimethyl-formamide; at 20℃;Inert atmosphere;	To a solution of <strong>[79068-31-8]methyl 3-hydroxy-1H-pyrrole-2-carboxylate</strong> (300 mg, 2.06 mmol) in anh. DMF (8 mL) at RT are added potassium carbonate (299 mg, 2.17 mmol) and iodoethane (0.174 mL, 2.17 mmol) and the RM is stirred at RT, under nitrogen, overnight. Water and Et20 are added and the layers are separated. The aqueous layer is extracted twice with Et20 and the combined organic layers are washed with brine, dried over anh. MgSC>4, filtered and concentrated under reduced pressure. Purification by FC (from heptane to EtOAc) affords methyl 3-ethoxy-1H-pyrrole-2-carboxylate as a light yellow solid (265 mg, 76%). LC-MS B: tR = 0.60 min; [M+H]+ = 170.09.
76%	With potassium carbonate; In N,N-dimethyl-formamide; at 20℃;Inert atmosphere;	To a solution of <strong>[79068-31-8]methyl 3-hydroxy-1H-pyrrole-2-carboxylate</strong> (300 mg, 2.06 mmol) in anh. DMF (8 mL) at RT are added potassium carbonate (299 mg, 2.17 mmol) and iodoethane (0.174 mL, 2.17 mmol) and the RM is stirred at RT, under nitrogen, overnight. Water and Et20 are added and the layers are separated. The aqueous layer is extracted twice with Et20 and the combined organic layers are washed with brine, dried over anh. MgSC>4, filtered and concentrated under reduced pressure. Purification by FC (from heptane to EtOAc) affords methyl 3-ethoxy-1H-pyrrole-2-carboxylate as a light yellow solid (265 mg, 76%). LC-MS B: tR = 0.60 min; [M+H]+ = 170.09.

Reference： [1]Patent: WO2018/210987,2018,A1 .Location in patent: Page/Page column 125
[2]Patent: WO2018/210994,2018,A1 .Location in patent: Page/Page column 129

14
[ 79068-31-8 ]
methyl 3-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate [ No CAS ]

Reference： [1]Patent: WO2018/210987,2018,A1
[2]Patent: WO2018/210994,2018,A1

15
[ 79068-31-8 ]
[ 7051-34-5 ]
methyl 3-(cyclopropylmethoxy)-1H-pyrrole-2-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
42%	With potassium carbonate; In N,N-dimethyl-formamide; at 90℃;	(Bromomethyl)cyclopropane (588 mg, 4.36 mmol) was added to a solution of methyl 3- hydroxy-1H-pyrrole-2-carboxylate (615 mg, 4.36 mmol) and potassium carbonate (993 mg, 7.19 mmol) in DMF (5 mL) and the reaction mixture stirred at 90 C overnight. The reaction mixture was cooled to room temperature and water (100 mL) and diethyl ether (100 mL) were added. The phases were separated and the aqueous phase extracted with diethyl ether (75 mL). The combined organic phases were washed with brine (100 mL), dried over MgSO4 and filtered. The solvent was removed under reduced pressure and purified by column chromatography (silica, petroleum ether:ethyl acetate, gradient elution from 100:0 to 50:50) to give the desired product as a pale yellow oil which solidified upon standing (177 mg, 42%). (0434) 1H NMR (500 MHz, CDCl3) d 8.58 (s, 1H), 6.75 (t, J=3.0 Hz, 1H), 5.91 (t, J=3.0 Hz, 1H), 3.86 (m, 5H), 1.31 (m, 1H), 0.64-0.60 (m, 2H), 0.38-0.35 (m, 2H). (0435) LC-MS (Method B): RT = 2.61 min, m/z = 194.3 [M - H]-.

Reference： [1]Patent: WO2019/220125,2019,A1 .Location in patent: Page/Page column 102-103

16
[ 79068-31-8 ]
benzyl 3-(cyclopropylmethoxy)-1H-pyrrole-2-carboxylate [ No CAS ]

Reference： [1]Patent: WO2019/220125,2019,A1

17
[ 79068-31-8 ]
benzyl 1-(benzyloxycarbonylsulfamoyl)-3-(cyclopropylmethoxy)pyrrole-2-carboxylate sodium salt [ No CAS ]

Reference： [1]Patent: WO2019/220125,2019,A1

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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. 79068-31-8 ] {[proInfo.proName]}

Quality Control of [ 79068-31-8 ]

Related Doc. of [ 79068-31-8 ]

Product Details of [ 79068-31-8 ]

Calculated chemistry of [ 79068-31-8 ]

Physicochemical Properties

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Lipophilicity

Druglikeness

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Medicinal Chemistry

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Application In Synthesis of [ 79068-31-8 ]

[ 79068-31-8 ] Synthesis Path-Upstream 1~3

[ 79068-31-8 ] Synthesis Path-Downstream 1~17

Related Functional Groups of [ 79068-31-8 ]

Alcohols

Esters

Related Parent Nucleus of [ 79068-31-8 ]

Pyrroles

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[ 79068-31-8 ]

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[ 79068-31-8 ]