[ CAS No. 498-21-5 ] {[proInfo.proName]}

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2D 3D

Structure of 498-21-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 498-21-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 498-21-5 ]

SDS Specification

Alternatived Products of [ 498-21-5 ]

Product Details of [ 498-21-5 ]

CAS No. :	498-21-5	MDL No. :	MFCD00002659
Formula :	C₅H₈O₄	Boiling Point :	-
Linear Structure Formula :	HOOCCH(CH₃)CH₂COOH	InChI Key :	WXUAQHNMJWJLTG-UHFFFAOYSA-N
M.W :	132.11	Pubchem ID :	10349
Synonyms :

Calculated chemistry of [ 498-21-5 ] Expand+

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	29.69
TPSA :	74.6 ?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) :	-7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.54
Log Po/w (XLOGP3) :	-0.21
Log Po/w (WLOGP) :	0.18
Log Po/w (MLOGP) :	-0.13
Log Po/w (SILICOS-IT) :	-0.46
Consensus Log Po/w :	-0.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.33
Solubility :	62.0 mg/ml ; 0.469 mol/l
Class :	Very soluble
Log S (Ali) :	-0.9
Solubility :	16.6 mg/ml ; 0.126 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.57
Solubility :	487.0 mg/ml ; 3.69 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

Safety of [ 498-21-5 ]

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 [ 498-21-5 ]

* 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 [ 498-21-5 ]

[ 498-21-5 ] Synthesis Path-Downstream 1~4

1
[ 99-14-9 ]
[ 498-21-5 ]

Reference： [1]Chemical Science,2017,vol. 8,p. 2616 - 2620

2
[ 499-12-7 ]
[ 498-21-5 ]
[ 99-14-9 ]

Reference： [1]Chemical Science,2017,vol. 8,p. 2616 - 2620

3
[ 77-92-9 ]
[ 498-21-5 ]
[ 99-14-9 ]

Yield	Reaction Conditions	Operation in experiment
75%Spectr.; 9%Spectr.	With hydrogen; In water; at 250℃; under 51755.2 Torr; for 0.833333h;	420 mg of citric acid monohydrate was dissolved in 20 mL of water, 0.5 mol% of Pd/C (catalyst in powder form) was added and the reactor was flushed 3 times with N2 and 3 times with H2. Then the reactor was loaded with 69 bar H2 and heated to 250C for a period of 50 min . This reaction resulted in the production of mainly methylsuccinic acid (75%) and propane-l,2,3-tricarboxylic acid (9%). Using Pd/C as the catalyst, methylsuccinic acid remains the primary product for the reaction in water at 250C and a pressure of 69 bar H2.

Reference： [1]Patent: WO2018/65475,2018,A1 .Location in patent: Page/Page column 16

4
[ 77-92-9 ]
[ 498-21-5 ]
[ 99-14-9 ]
[ 79-31-2 ]
[ 107-92-6 ]

Yield	Reaction Conditions	Operation in experiment
48%Spectr.; 8%Spectr.	With hydrogen; In water; at 225℃; under 3000.3 Torr; for 0.67h;	General procedure: 42 mg of citric acid monohydrate was dissolved in 2 mL of water; 0.8 eq. of NaOH was added in some of the reactions. 4 mol% of active metal (catalyst in powder form) was added and the reactor was flushed 6 times with N2. Then the reactor was loaded with 4 bar H2 and heated to 225C for a period of 6 h or 40 min. The conversion of citric acid was >99% in all cases. The highest yields in these conditions (67-85%) were obtained with Pd and Rh catalysts.

Reference： [1]Patent: WO2018/65475,2018,A1 .Location in patent: Page/Page column 13-15

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Isomers

Technical Information

? Arndt-Eistert Homologation ? Heat of Combustion ? Hunsdiecker-Borodin Reaction ? Passerini Reaction ? Preparation of Amines ? Preparation of Carboxylic Acids ? Reactions of Amines ? Reactions of Carboxylic Acids ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Ugi Reaction

Historical Records

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[ 498-21-5 ]

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P378
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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.
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P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
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P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
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P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
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[ CAS No. 498-21-5 ] {[proInfo.proName]}

Quality Control of [ 498-21-5 ]

Related Doc. of [ 498-21-5 ]

Product Details of [ 498-21-5 ]

Calculated chemistry of [ 498-21-5 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 498-21-5 ]

Application In Synthesis of [ 498-21-5 ]

[ 498-21-5 ] Synthesis Path-Downstream 1~4

Technical Information

Related Functional Groups of [ 498-21-5 ]

Aliphatic Chain Hydrocarbons

Carboxylic Acids

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 498-21-5 ]