[ CAS No. 636-61-3 ] {[proInfo.proName]}

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2D 3D

Structure of 636-61-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 636-61-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 636-61-3 ]

SDS Specification

Alternatived Products of [ 636-61-3 ]

Product Details of [ 636-61-3 ]

CAS No. :	636-61-3	MDL No. :	MFCD00004245
Formula :	C₄H₆O₅	Boiling Point :	-
Linear Structure Formula :	HO₂CCH₂CH(OH)CO₂H	InChI Key :	BJEPYKJPYRNKOW-UWTATZPHSA-N
M.W :	134.09	Pubchem ID :	92824
Synonyms :		Chemical Name :	(R)-2-Hydroxysuccinic acid

Calculated chemistry of [ 636-61-3 ] Expand+

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	26.05
TPSA :	94.83 ?2

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) :	-8.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.07
Log Po/w (XLOGP3) :	-1.26
Log Po/w (WLOGP) :	-1.09
Log Po/w (MLOGP) :	-1.37
Log Po/w (SILICOS-IT) :	-1.25
Consensus Log Po/w :	-1.01

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	0.32
Solubility :	280.0 mg/ml ; 2.09 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.24
Solubility :	78.0 mg/ml ; 0.582 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	1.53
Solubility :	4510.0 mg/ml ; 33.7 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

Safety of [ 636-61-3 ]

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 [ 636-61-3 ]

* 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 [ 636-61-3 ]
Downstream synthetic route of [ 636-61-3 ]

[ 636-61-3 ] Synthesis Path-Upstream 1~1

1
[ 636-61-3 ]
[ 67-63-0 ]
[ 83540-97-0 ]

Reference： [1] Journal of Organic Chemistry, 1982, vol. 47, # 25, p. 4928 - 4933

[ 636-61-3 ] Synthesis Path-Downstream 1~3

1
[ 3068-00-6 ]
[ 636-61-3 ]
benzylating reagent [ No CAS ]
[ 71998-70-4 ]
[ 69985-32-6 ]

Reference： [1]Journal of Organic Chemistry,1991,vol. 56,p. 2262 - 2264

2
[ 636-61-3 ]
[ 1218935-59-1 ]
(R)-(+)-2-(2,5-difluorophenyl)pyrrolidine (R)-2-hydroxysuccinate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
65 g	In ethanol; at 60 - 70℃;	Taking 41 g of the compound product of the above formula 00, adding 15 volumes of ethanol 600 ml and 0.85 equivalents of malic acid 25 g,Heat to 60-70 C, cool to room temperature, suction filtration, remove the liquid, filter cake directly collected, add 280ml ethanol, heated to dissolve, cooled to room temperature, suction filtration, filter cake washed with 50ml ethanol twice The solid was collected and dried to give 65 g of compound (L) as a white solid. The yield of the above two steps (de-BOC and resolution of the compound of formula (M): 91.7% ee% 98.1%.

Reference： [1]Patent: CN108101820,2018,A .Location in patent: Paragraph 0061

3
[ 636-61-3 ]
[ 1218935-59-1 ]
(R)-2-(2,5-difluorophenyl)-pyrrolidine (R)-2-hydroxy-succinate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
90%	With triethylamine; In ethanol; at 20 - 65℃;Inert atmosphere;	10414] <strong>[1218935-59-1](R)-2-(2,5-difluorophenyl)pyrrolidine</strong> (1.0 eq.) was transferred to a round bottom flask charged with 15 volumes (corrected for potency) of EtOH (200 pro. D-malic acid (1.05 eq.) was added and the mixture was heated to 65Celsius. The solids all dissolved at about 64 Celsius. Thesolution was allowed to cool to RT. At about 55 Celsius the solution was seeded with (R)-2-(2,5-difluorophenyl)pyrro- lidine (R)-2-hydroxy-succinate (about 50 mg, >97% cc) and stirred at room temperature overnight. The suspension was then filtered through a polypropylene filter cloth and washed with 2x1 volumes of EtOH (200 pro. The solids were dried under vacuum at 55 Celsius, yielding (R)-2-(2,5-difluoro- phenyl)pyrrolidine (R)-2-hydroxy-succinate with a 75% to 90% theoretical yield and with >96% cc.

Reference： [1]Patent: US2017/281632,2017,A1 .Location in patent: Paragraph 0414

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Isomers

Technical Information

? Appel Reaction ? Arndt-Eistert Homologation ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chugaev Reaction ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? Heat of Combustion ? Hunsdiecker-Borodin Reaction ? Hydride Reductions ? Jones Oxidation ? Martin's Sulfurane Dehydrating Reagent ? Mitsunobu Reaction ? Moffatt Oxidation ? Oxidation of Alcohols by DMSO ? Passerini Reaction ? Preparation of Alcohols ? Preparation of Amines ? Preparation of Carboxylic Acids ? Reactions of Alcohols ? Reactions of Amines ? Reactions of Carboxylic Acids ? Reactions with Organometallic Reagents ? Ritter Reaction ? Schmidt Reaction ? Sharpless Olefin Synthesis ? Specialized Acylation Reagents-Ketenes ? Swern Oxidation ? Ugi Reaction

Historical Records

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[ 636-61-3 ]

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P101	If medical advice is needed,have product container or label at hand.
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P103	Read label before use
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Code	Phrase
P201	Obtain special instructions before use.
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P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
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Code	Phrase
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P304	IF INHALED:
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P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
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P342	If experiencing respiratory symptoms:
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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.
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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.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
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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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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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P401
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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
H223	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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H301	Toxic if swallowed
H302	Harmful if swallowed
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H311	Toxic in contact with skin
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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

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[ CAS No. 636-61-3 ] {[proInfo.proName]}

Quality Control of [ 636-61-3 ]

Related Doc. of [ 636-61-3 ]

Product Details of [ 636-61-3 ]

Calculated chemistry of [ 636-61-3 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 636-61-3 ]

Application In Synthesis of [ 636-61-3 ]

[ 636-61-3 ] Synthesis Path-Upstream 1~1

[ 636-61-3 ] Synthesis Path-Downstream 1~3

Technical Information

Related Functional Groups of [ 636-61-3 ]

Aliphatic Chain Hydrocarbons

Alcohols

Carboxylic Acids

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 636-61-3 ]