Home Cart 0 Sign in  
X

[ CAS No. 762-21-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 762-21-0
Chemical Structure| 762-21-0
Chemical Structure| 762-21-0
Structure of 762-21-0 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 762-21-0 ]

Related Doc. of [ 762-21-0 ]

Alternatived Products of [ 762-21-0 ]

Product Details of [ 762-21-0 ]

CAS No. :762-21-0 MDL No. :MFCD00009186
Formula : C8H10O4 Boiling Point : -
Linear Structure Formula :- InChI Key :STRNXFOUBFLVIN-UHFFFAOYSA-N
M.W : 170.16 Pubchem ID :69803
Synonyms :

Calculated chemistry of [ 762-21-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.3
TPSA : 52.6 Ų

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) : -6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.52
Log Po/w (XLOGP3) : 1.53
Log Po/w (WLOGP) : 0.2
Log Po/w (MLOGP) : 0.84
Log Po/w (SILICOS-IT) : 0.85
Consensus Log Po/w : 1.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.59
Solubility : 4.32 mg/ml ; 0.0254 mol/l
Class : Very soluble
Log S (Ali) : -2.24
Solubility : 0.971 mg/ml ; 0.00571 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.92
Solubility : 20.5 mg/ml ; 0.12 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.99

Safety of [ 762-21-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P264-P280-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P405 UN#:1760
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 762-21-0 ]

* 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 [ 762-21-0 ]
  • Downstream synthetic route of [ 762-21-0 ]

[ 762-21-0 ] Synthesis Path-Upstream   1~18

  • 1
  • [ 762-21-0 ]
  • [ 40711-33-9 ]
Reference: [1] Chemische Berichte, 1892, vol. 25, p. 3444
[2] Chemische Berichte, 1893, vol. 26, p. 1720
[3] Journal fuer Praktische Chemie (Leipzig), 1895, vol. <2>51, p. 55
  • 2
  • [ 762-21-0 ]
  • [ 2450-71-7 ]
  • [ 2050-22-8 ]
YieldReaction ConditionsOperation in experiment
82% With dihydrogen peroxide In ethanol at 65℃; for 12 h; Example 1, Synthesis of diethyl pyridine-2,3-dicarboxylate:Propiolamine llg (0.2 mmol), diethyl butyldialate 34 g (0.2 mmol), 100 mL ethanol, about 26 mL & lt; RTI ID = 0.0 & gt;35percent hydrogen peroxide (0.30mmol) was added to the 250ml reaction flask, stirring, heated to 65 ° C for 12 hours, TLCThe reaction solution (petroleum ether: ethyl acetate = 2: 1 by volume) was removed and the diethyl butynoate disappeared. After recovery of ethanol by atmospheric distillation,After addition of 100 ml of water, the mixture was extracted with 50 ml of ethyl acetate, and the organic layer was combined three times (in the upper layer), followed by 50 ml of waterAnd 50 ml of saturated brine. The ethyl acetate was recovered by distillation at atmospheric pressure, followed by distillation under reduced pressure (6 mmHg), collecting 165 -170/6mmHg to obtain 36.6 g of the diethyl pyridine-2,3-dicarboxylate in a yield of 82percent.
Reference: [1] Patent: CN104447528, 2016, B, . Location in patent: Paragraph 0026; 0027
  • 3
  • [ 64-17-5 ]
  • [ 142-45-0 ]
  • [ 762-21-0 ]
YieldReaction ConditionsOperation in experiment
91% With toluene-4-sulfonic acid In 1,2-dichloro-ethane; toluene for 20 h; Reflux 1, ethanol (1. 2g, 26mmol), butyne acid (lg, 8. 77mmol), p-toluenesulfonic acid (30mg, 0. 17mmol) and 1,2-dichloroethane (50 mL) added to a 250mL round-bottomed flask.After refluxing for 12 hours, was added 50mL continue refluxing toluene (with trap) for 8 hours.Concentrated and purified by flash chromatography (eluent PE / EA = 98/2) give purified diethyl butyne (1.35 g of, 91percent yield).
Reference: [1] Patent: CN103483194, 2016, B, . Location in patent: Paragraph 0045
[2] European Journal of Organic Chemistry, 2015, vol. 2015, # 20, p. 4519 - 4523
[3] Journal fuer Praktische Chemie (Leipzig), 1892, vol. <2>46, p. 209[4] Journal fuer Praktische Chemie (Leipzig), 1895, vol. <2>52, p. 289,326,359,
[5] Chemische Berichte, 1885, vol. 18, p. 2271
[6] Journal of the Chemical Society, 1900, vol. 77, p. 1121
[7] Journal of the American Chemical Society, 1959, vol. 81, p. 5372
[8] Journal of the American Chemical Society, 1951, vol. 73, p. 1988
[9] Journal of the Chemical Society, 1948, p. 697
  • 4
  • [ 13677-32-2 ]
  • [ 762-21-0 ]
Reference: [1] Synthesis, 2008, # 17, p. 2798 - 2804
[2] Helvetica Chimica Acta, 1920, vol. 3, p. 569
  • 5
  • [ 13677-32-2 ]
  • [ 762-21-0 ]
Reference: [1] Synthesis, 2008, # 17, p. 2798 - 2804
[2] Journal fuer Praktische Chemie (Leipzig), 1892, vol. <2>46, p. 209[3] Journal fuer Praktische Chemie (Leipzig), 1895, vol. <2>52, p. 289,326,359,
  • 6
  • [ 64-17-5 ]
  • [ 928-04-1 ]
  • [ 762-21-0 ]
Reference: [1] Journal of Organic Chemistry, 1980, vol. 45, # 17, p. 3523 - 3524
  • 7
  • [ 29393-95-1 ]
  • [ 762-21-0 ]
Reference: [1] Journal of Molecular Structure, 2011, vol. 1004, # 1-3, p. 284 - 291
  • 8
  • [ 29393-95-1 ]
  • [ 762-21-0 ]
  • [ 791-28-6 ]
Reference: [1] Tetrahedron Letters, 1993, vol. 34, # 35, p. 5621 - 5622
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1994, # 17, p. 2467 - 2472
  • 9
  • [ 137436-73-8 ]
  • [ 137436-80-7 ]
  • [ 762-21-0 ]
Reference: [1] Organometallics, [2] Organometallics, 1992, vol. 11, p. 69 - 73
  • 10
  • [ 137436-75-0 ]
  • [ 137436-82-9 ]
  • [ 762-21-0 ]
Reference: [1] Organometallics, [2] Organometallics, 1992, vol. 11, p. 69 - 73
  • 11
  • [ 64-17-5 ]
  • [ 1114-31-4 ]
  • [ 141-52-6 ]
  • [ 7070-99-7 ]
  • [ 762-21-0 ]
Reference: [1] Chemische Berichte, 1896, vol. 29, p. 1792
[2] Monatshefte fuer Chemie, 1893, vol. 14, p. 492
  • 12
  • [ 110-86-1 ]
  • [ 1114-31-4 ]
  • [ 626-09-5 ]
  • [ 762-21-0 ]
Reference: [1] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1904, vol. 139, p. 870
  • 13
  • [ 762-21-0 ]
  • [ 89-33-8 ]
Reference: [1] Journal of Organic Chemistry, 2017, vol. 82, # 5, p. 2794 - 2802
  • 14
  • [ 541-98-0 ]
  • [ 762-21-0 ]
  • [ 585-81-9 ]
Reference: [1] Chemische Berichte, 1937, vol. 70, p. 1354,1359
  • 15
  • [ 62-53-3 ]
  • [ 762-21-0 ]
  • [ 128942-88-1 ]
Reference: [1] Angewandte Chemie, International Edition, 2009, vol. 48, p. 4572 - 4576[2] Angewandte Chemie, 2009, vol. 121, p. 4642 - 4646
  • 16
  • [ 762-21-0 ]
  • [ 128942-88-1 ]
Reference: [1] Synthesis, 1990, # 3, p. 215 - 218
  • 17
  • [ 5570-18-3 ]
  • [ 762-21-0 ]
  • [ 128942-88-1 ]
Reference: [1] RSC Advances, 2015, vol. 5, # 47, p. 37716 - 37720
  • 18
  • [ 762-21-0 ]
  • [ 51940-63-7 ]
Reference: [1] Patent: EP2816023, 2014, A1,
[2] Patent: WO2015/52264, 2015, A1,
[3] Patent: WO2016/11316, 2016, A1,
[4] Patent: WO2013/33085, 2013, A1,
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 762-21-0 ]

Alkynes

Chemical Structure| 762-42-5

[ 762-42-5 ]

Dimethyl but-2-ynedioate

Similarity: 0.92

Chemical Structure| 623-47-2

[ 623-47-2 ]

Ethyl propiolate

Similarity: 0.88

Chemical Structure| 13831-03-3

[ 13831-03-3 ]

tert-Butyl propiolate

Similarity: 0.72

Chemical Structure| 142-45-0

[ 142-45-0 ]

Acetylenedicarboxylic Acid

Similarity: 0.71

Chemical Structure| 590-93-2

[ 590-93-2 ]

2-Butynoic acid

Similarity: 0.71

Aliphatic Chain Hydrocarbons

Chemical Structure| 762-42-5

[ 762-42-5 ]

Dimethyl but-2-ynedioate

Similarity: 0.92

Chemical Structure| 623-47-2

[ 623-47-2 ]

Ethyl propiolate

Similarity: 0.88

Chemical Structure| 13831-03-3

[ 13831-03-3 ]

tert-Butyl propiolate

Similarity: 0.72

Chemical Structure| 142-45-0

[ 142-45-0 ]

Acetylenedicarboxylic Acid

Similarity: 0.71

Chemical Structure| 590-93-2

[ 590-93-2 ]

2-Butynoic acid

Similarity: 0.71

Esters

Chemical Structure| 762-42-5

[ 762-42-5 ]

Dimethyl but-2-ynedioate

Similarity: 0.92

Chemical Structure| 623-47-2

[ 623-47-2 ]

Ethyl propiolate

Similarity: 0.88

Chemical Structure| 13831-03-3

[ 13831-03-3 ]

tert-Butyl propiolate

Similarity: 0.72

Chemical Structure| 23680-40-2

[ 23680-40-2 ]

Methyl 3-bromopropiolate

Similarity: 0.63

Chemical Structure| 623-50-7

[ 623-50-7 ]

Ethyl 2-hydroxyacetate

Similarity: 0.62