[ CAS No. 97-67-6 ] {[proInfo.proName]}

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2D 3D

Structure of 97-67-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 97-67-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 97-67-6 ]

SDS Specification

Alternatived Products of [ 97-67-6 ]

Product Details of [ 97-67-6 ]

CAS No. :	97-67-6	MDL No. :	MFCD00064213
Formula :	C₄H₆O₅	Boiling Point :	No data available
Linear Structure Formula :	HOCOCH₂CHOHCOOH	InChI Key :	BJEPYKJPYRNKOW-REOHCLBHSA-N
M.W :	134.09	Pubchem ID :	222656
Synonyms :		Chemical Name :	(S)-2-hydroxysuccinic acid

Calculated chemistry of [ 97-67-6 ] 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) :	-0.01
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 :	-1.0

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 [ 97-67-6 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 97-67-6 ]

* 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.

Downstream synthetic route of [ 97-67-6 ]

[ 97-67-6 ] Synthesis Path-Downstream 1~5

1
[ 68-04-2 ]
[ 97-67-6 ]

Reference： [1]Nippon Nogeikagaku Kaishi,1940,vol. 16,p. 663
Chem.Abstr.,1941,p. 769

2
[ 3068-00-6 ]
[ 97-67-6 ]
benzylating reagent [ No CAS ]
[ 71998-69-1 ]
[ 71998-70-4 ]

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

3
[ 97-67-6 ]
[ 42890-76-6 ]
[ 51267-44-8 ]
[ 52079-23-9 ]

Reference： [1]Patent: US6355848,2002,B1 .Location in patent: Example 2

4
[ 97-67-6 ]
[ 52079-23-9 ]

Yield	Reaction Conditions	Operation in experiment
99.9%		EXAMPLE 1 (S)-Dihydro-3-hydroxy-2 (3H)-furanone 10 g of L-(-)-malic acid is stirred in 45 ml of trifluoroacetic acid anhydride for 2 hours at 25 C. Then, it is concentrated by evaporation in a vacuum, 7 ml of methanol is added to the residue, and it is allowed to stir for 12 more hours. Then, it is concentrated by evaporation in a vacuum. The residue that is obtained is dissolved in 150 ml of absolute tetrahydrofuran. It is cooled to 0 C., and 150 ml of borane-tetrahydrofuran complex is added and allowed to stir for 2.5 more hours at 0 C. Then, 150 ml of methanol is added. It is allowed to stir for one more hour at room temperature and then concentrated by evaporation in a vacuum. The crude product that is obtained is dissolved in 80 ml of toluene. 5 g of Dowex(R) (activated, acidic) is added, and it is refluxed for one hour. Then, Dowex(R) is filtered off, and the filtrate is concentrated by evaporation in a vacuum. The crude product that is obtained (7.61 g, 99.9%) is used without purification in the next step.

Reference： [1]Patent: US7001916,2006,B1 .Location in patent: Page/Page column 70
[2]European Journal of Organic Chemistry,2009,p. 2987 - 2997

5
[ 20388-87-8 ]
[ 97-67-6 ]
(2R)-2-phenylpropylamine malate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
85.2%		Charge 2 -phenyl- 1 -propylamine HCl (317.2 g, 1.85 moles), dry ethanol (2.0 L) and NaOH beads (75.4 g, 1.89 moles) washed with additional ethanol (500 mL) to a dry 3 -L round bottom flask under nitrogen. Stir the mixture for 1.6 hours. Filter and add a solution of L-malic acid (62.0 g, 0.462 mole, 0.25 equivalents) in ethanol (320 mL) dropwise to the yellow filtrate. Heat the solution to 75C, then stir at 75C for 30 minutes. Remove heat and allow the solution to cool slowly. Allow the resulting thick precipitate to stir overnight. Filter the precipitate, rinse with ethanol (325 mL) and dry under reduced pressure to afford (2R)-2-phenylpropylamine malate (147.6 g, 39.5%) as a white crystalline solid. Chiral GC analysis of the free base, 2 -phenyl- 1 -propylamine reveals 83.2% e.e. enriched in the R-isomer. (Configuration is assigned via spectrometric comparison with commercial 2 -phenyl- 1 -propylamine.) IH NMR (CDCI3, 300 MHz) delta 7.32 (m, 2H), 7.21 (m, 3H), 2.86 (m, 2H), 2.75 (m, IH), 1.25 (d, 3H, J=6.9), 1.02 (br s, 2H).Heat a slurry of (2R)-2-phenylpropylamine malate (147.1 g, 83.2% e.e.) in 1325 mL ethanol and 150 mL deionized water to reflux (approximately 79.2 0C) until the solids dissolve. Allow the homogeneous solution to slowly cool with stirring overnight. Cool the precipitate (0 0C to 5 0C) and filter. Collect solids, rinse with ethanol (150 mL), and dry at 35C to afford (2R)-2-phenylpropylamine malate (125.3 g, 85.2% recovery) as a white powder. Chiral GC analysis of the free base, (2R)-2-phenylpropylamine, reveals 96.7% e.e. enriched in the R-isomer. IH NMR (CD3OD, 300 MHz) delta 7.32 (m, 10 H), 4.26 (dd, IH, J=3.6, 9.9), 3.08 (m, 6H), 2.72 (dd, IH, J=9.3, 15.3), 2.38 (dd, IH, J=9.3, 15.6), 1.33 (d, 6H, J=6.6).

Reference： [1]Patent: WO2008/73789,2008,A1 .Location in patent: Page/Page column 6-7

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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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Ghs Precautionary Statements

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P220	Keep/Store away from clothing/combustible materials.
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P270	Do not eat, drink or smoke when using this product.
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Response
Code	Phrase
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P304	IF INHALED:
P305	IF IN EYES:
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P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
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P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
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P337	If eye irritation persists:
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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.
P370	In case of fire:
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P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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P378
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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:
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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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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
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H221	Flammable gas
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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
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H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
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H252	Self-heating in large quantities; may catch fire
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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. 97-67-6 ] {[proInfo.proName]}

Quality Control of [ 97-67-6 ]

Related Doc. of [ 97-67-6 ]

Product Details of [ 97-67-6 ]

Calculated chemistry of [ 97-67-6 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 97-67-6 ]

Application In Synthesis of [ 97-67-6 ]

[ 97-67-6 ] Synthesis Path-Downstream 1~5

Technical Information

Related Functional Groups of [ 97-67-6 ]

Aliphatic Chain Hydrocarbons

Alcohols

Carboxylic Acids

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 97-67-6 ]