[ CAS No. 99-32-1 ] {[proInfo.proName]}

Name: 99-32-1|4-Oxo-4H-pyran-2,6-dicarboxylic acid|95%
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SKU: A131954
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3d Animation Molecule Structure of 99-32-1

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Quality Control of [ 99-32-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 99-32-1 ]

SDS Specification

Alternatived Products of [ 99-32-1 ]

Product Details of [ 99-32-1 ]

CAS No. :	99-32-1	MDL No. :	MFCD00006577
Formula :	C₇H₄O₆	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PBAYDYUZOSNJGU-UHFFFAOYSA-N
M.W :	184.10	Pubchem ID :	7431
Synonyms :	NSC 3979

Calculated chemistry of [ 99-32-1 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.9
TPSA :	104.81 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) :	-7.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.01
Log Po/w (XLOGP3) :	-0.4
Log Po/w (WLOGP) :	0.04
Log Po/w (MLOGP) :	-1.25
Log Po/w (SILICOS-IT) :	0.17
Consensus Log Po/w :	-0.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.94
Solubility :	21.2 mg/ml ; 0.115 mol/l
Class :	Very soluble
Log S (Ali) :	-1.34
Solubility :	8.47 mg/ml ; 0.046 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.68
Solubility :	38.1 mg/ml ; 0.207 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.57

Safety of [ 99-32-1 ]

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 [ 99-32-1 ]

* 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 [ 99-32-1 ]
Downstream synthetic route of [ 99-32-1 ]

[ 99-32-1 ] Synthesis Path-Upstream 1~15

1
[ 99-32-1 ]
[ 2081-44-9 ]

Reference： [1] Bulletin de la Societe Chimique de France, 1950, p. 40,42

2
[ 99-32-1 ]
[ 108-97-4 ]

Reference： [1] Synthetic Communications, 1992, vol. 22, # 5, p. 755 - 759
[2] Tetrahedron, 2000, vol. 56, # 31, p. 5687 - 5698
[3] Bulletin de la Societe Chimique de France, 1950, p. 40,42
[4] Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy, 1986, vol. 42, # 4, p. 473 - 486

3
[ 99-32-1 ]
[ 29943-42-8 ]

Reference： [1] Bulletin de la Societe Chimique de France, 1950, p. 40,42

4
[ 99-32-1 ]
[ 88912-25-8 ]

Reference： [1] Journal of Organic Chemistry, 1958, vol. 23, p. 1030

5
[ 99-32-1 ]
[ 98273-19-9 ]

Reference： [1] Journal of Organic Chemistry, 1958, vol. 23, p. 1030

6
[ 99-32-1 ]
[ 4722-94-5 ]

Reference： [1] Journal of Organic Chemistry, 1958, vol. 23, p. 1030

7
[ 95-92-1 ]
[ 67-64-1 ]
[ 99-32-1 ]

Yield	Reaction Conditions	Operation in experiment
46%	Stage #1: With sodium ethanolate In ethanol at 60℃; for 15 h; Stage #2: With hydrogenchloride; water In ethanol for 44 h;	Chelidonic acid was synthesized using an adapted literature protocol.³³ In a typical experiment, EtONa (69.4 g, 1.02 mol) was suspended in ethanol (300 mL). After 45 min at 60°C, a solution of dry acetone (29 g, 38 mL, 0.5 mol) and diethyl oxalate (155 g, 144 mL, 1.06 mol) was added over a period of 1 h. After the addition was complete, the solution was maintained at 60°C and stirred for an additional 14 h. Then, 230 mL of HCl (37percent aqueous solution) and 100 mL of water were added and the mixture was stirred for 1 day. After 24 h, about half of aqueous ethanol was removed under reduced pressure then 300 mL of water and 60mL of HCl (37percent aqueous solution) were added to this mixture and stirring was continued for 20 h at 50°C. The resulting solid was filtered off, washed first with water then with acetone before recrystallization from boiling water using charcoal. The filtrate was left at room temperature until formation of crystals. The white crystals were collected and dried under vacuum to give the desired compound 12 (42.3 g, 46percent).

Reference： [1] Synthetic Communications, 1999, vol. 29, # 21, p. 3719 - 3731
[2] European Journal of Inorganic Chemistry, 2013, # 19, p. 3323 - 3333
[3] Tetrahedron, 2015, vol. 71, # 33, p. 5321 - 5336
[4] Dalton Transactions, 2017, vol. 46, # 16, p. 5229 - 5239
[5] Journal of Organic Chemistry, 1952, vol. 17, p. 1492
[6] Recueil des Travaux Chimiques des Pays-Bas, 1924, vol. 43, p. 882
[7] Organic Syntheses, 1943, vol. Coll. Vol. II, p. 126

8
[ 68854-18-2 ]
[ 99-32-1 ]

Reference： [1] Dalton Transactions, 2003, # 1, p. 153 - 159
[2] Chemische Berichte, 1904, vol. 37, p. 3745[3] Chemische Berichte, 1905, vol. 38, p. 1465
[4] Chemische Berichte, 1891, vol. 24, p. 116
[5] Recueil des Travaux Chimiques des Pays-Bas, 1924, vol. 43, p. 882
[6] Organic Syntheses, 1943, vol. Coll. Vol. II, p. 126
[7] Bulletin de la Societe Chimique de France, 1950, p. 40,42
[8] Organic and Biomolecular Chemistry, 2012, vol. 10, # 6, p. 1172 - 1180
[9] RSC Advances, 2014, vol. 4, # 49, p. 25486 - 25493
[10] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 3, p. 12

9
[ 105-50-0 ]
[ 99-32-1 ]

Reference： [1] Organic Letters, 2011, vol. 13, # 12, p. 3194 - 3197

10
[ 7647-01-0 ]
[ 68854-18-2 ]
[ 99-32-1 ]

Reference： [1] Bulletin de la Societe Chimique de France, 1933, vol. <4> 53, p. 565,569

11
[ 99-32-1 ]
[ 499-51-4 ]

Reference： [1] Dalton Transactions, 2003, # 1, p. 153 - 159
[2] European Journal of Inorganic Chemistry, 2013, # 19, p. 3323 - 3333
[3] Synthesis, 2012, vol. 44, # 4, p. 635 - 647
[4] Monatshefte fuer Chemie, 1885, vol. 6, p. 281
[5] Monatshefte fuer Chemie, 1884, vol. 5, p. 383
[6] Dissertation <Erlangen 1878>, S. 43,
[7] Organic Letters, 2011, vol. 13, # 12, p. 3194 - 3197
[8] Organic and Biomolecular Chemistry, 2012, vol. 10, # 6, p. 1172 - 1180
[9] RSC Advances, 2014, vol. 4, # 49, p. 25486 - 25493

12
[ 99-32-1 ]
[ 5371-70-0 ]

Reference： [1] Tetrahedron, 2015, vol. 71, # 33, p. 5321 - 5336

13
[ 99-32-1 ]
[ 5371-70-0 ]
[ 293294-71-0 ]

Reference： [1] Synthesis, 2012, vol. 44, # 4, p. 635 - 647

14
[ 99-32-1 ]
[ 138-60-3 ]

Yield	Reaction Conditions	Operation in experiment
98%	With ammonia In water at 20℃; for 48 h;	Chelidamic acid was synthesized using an adapted literature protocol.³³ In a typical experiment, 425 mL of NH₃ (30percent aqueous solution) was added dropwise at 0°C to 12 (41.8 g, 0.21 mol) over a period of 1 h. After the addition was complete, the resulting suspension was stirred at room temperature for 48 h. The excess of aqueous ammonia solution was removed under reduced pressure and the residue was refluxed for 15 min with 50 mL of water using charcoal. After filtration, the hot filtrate was collected and after return to room temperature acidified with HCl (37percent aqueous solution) until pH=1. The resulting white solid was filtered off, washed several times with cold water and dried under vacuum for 16 h. The desired compound 13 was obtained as a white solid (42 g, 98percent).

Reference： [1] Tetrahedron, 2015, vol. 71, # 33, p. 5321 - 5336
[2] Synthetic Communications, 1999, vol. 29, # 21, p. 3719 - 3731
[3] Dalton Transactions, 2017, vol. 46, # 16, p. 5229 - 5239
[4] European Journal of Organic Chemistry, 2017, vol. 2017, # 35, p. 5252 - 5261
[5] Journal of Heterocyclic Chemistry, 1984, vol. 21, p. 1465 - 1467

15
[ 99-32-1 ]
[ 162102-79-6 ]

Reference： [1] Dalton Transactions, 2017, vol. 46, # 16, p. 5229 - 5239
[2] European Journal of Organic Chemistry, 2017, vol. 2017, # 35, p. 5252 - 5261

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Yield	Reaction Conditions	Operation in experiment
96%	With ammonium hydroxide In water at 100℃; for 5h;
92%	With ammonia In water at 0 - 20℃; for 48h;
92%	Stage #1: chelidonic acid With ammonia In water at 20℃; for 48h; Stage #2: With hydrogenchloride In water at 20℃;

81%	Stage #1: chelidonic acid With ammonium hydroxide at 45℃; for 4.5h; Sonication; Stage #2: With hydrogenchloride In water
	With ammonia
	With ammonia In water
	With ammonia In water
	With ammonium hydroxide
23.1 g	With ammonium hydroxide at 0 - 20℃; for 48h;

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
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

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: ammonia / water 2: thionyl chloride
	Multi-step reaction with 2 steps 1: ammonia / water 2: thionyl chloride

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 6 steps 1: ammonium hydroxide / 4.5 h / 45 °C / 3878.71 Torr / Sonication 2: Vilsmeier reagent; triethylamine; N,N-dimethyl-formamide / acetonitrile / 0.95 h / 75 °C / 5171.62 Torr 3: triethylamine / acetonitrile / 0.33 h / 75 °C / 5171.62 Torr 4: diethylamino-sulfur trifluoride / dichloromethane; acetonitrile / 90 °C 5: sodium azide / water; N,N-dimethyl-formamide / 1.12 h / 120 °C / 5171.62 Torr 6: palladium 10% on activated carbon; hydrogen / methanol; water; N,N-dimethyl-formamide / 50 °C / 22502.3 Torr
	Multi-step reaction with 6 steps 1: ammonium hydroxide / 4.5 h / 45 °C / 3878.71 Torr / Sonication 2: Vilsmeier reagent; triethylamine; N,N-dimethyl-formamide / acetonitrile / 75 °C / 5171.62 Torr 3: 3.5 h / 120 °C 4: diethylamino-sulfur trifluoride / dichloromethane; acetonitrile / 90 °C 5: sodium azide / water; N,N-dimethyl-formamide / 1.12 h / 120 °C / 5171.62 Torr 6: palladium 10% on activated carbon; hydrogen / methanol; water; N,N-dimethyl-formamide / 50 °C / 22502.3 Torr

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: ammonium hydroxide / 4.5 h / 45 °C / 3878.71 Torr / Sonication 2: Vilsmeier reagent; triethylamine; N,N-dimethyl-formamide / acetonitrile / 0.95 h / 75 °C / 5171.62 Torr 3: triethylamine / acetonitrile / 0.33 h / 75 °C / 5171.62 Torr 4: diethylamino-sulfur trifluoride / dichloromethane; acetonitrile / 90 °C
	Multi-step reaction with 4 steps 1: ammonium hydroxide / 4.5 h / 45 °C / 3878.71 Torr / Sonication 2: Vilsmeier reagent; triethylamine; N,N-dimethyl-formamide / acetonitrile / 75 °C / 5171.62 Torr 3: 3.5 h / 120 °C 4: diethylamino-sulfur trifluoride / dichloromethane; acetonitrile / 90 °C

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 1.1: ammonium hydroxide / water / 48 h / 20 °C 1.2: charcoal / 0.08 h / Reflux 2.1: thionyl chloride / 24 h / 20 °C 2.2: 2 h / Reflux 3.1: phosphorus pentabromide / 3 h / 90 °C 4.1: sodium tetrahydroborate / ethanol / 26 h 5.1: hydrogen bromide / acetic acid / 5 h / 125 °C
	Multi-step reaction with 5 steps 1: ammonia / water / 48 h / 0 - 20 °C / Inert atmosphere 2: thionyl chloride / 26 h / Inert atmosphere; Reflux 3: phosphorus pentabromide / 3 h / 90 °C / Inert atmosphere 4: sodium tetrahydroborate / ethanol / 26 h / Inert atmosphere; Reflux 5: hydrogen bromide; acetic acid / 5 h / 125 °C / Inert atmosphere

[ CAS No. 99-32-1 ] {[proInfo.proName]}

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[ 99-32-1 ] Synthesis Path-Downstream 1~21

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Pyrans

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