Home Cart 0 Sign in  
X

[ CAS No. 874-42-0 ] {[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 874-42-0
Chemical Structure| 874-42-0
Chemical Structure| 874-42-0
Structure of 874-42-0 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 874-42-0 ]

Related Doc. of [ 874-42-0 ]

Alternatived Products of [ 874-42-0 ]

Product Details of [ 874-42-0 ]

CAS No. :874-42-0 MDL No. :MFCD00003305
Formula : C7H4Cl2O Boiling Point : -
Linear Structure Formula :- InChI Key :YSFBEAASFUWWHU-UHFFFAOYSA-N
M.W : 175.01 Pubchem ID :13404
Synonyms :

Calculated chemistry of [ 874-42-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.85
TPSA : 17.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.84
Log Po/w (XLOGP3) : 2.96
Log Po/w (WLOGP) : 2.81
Log Po/w (MLOGP) : 2.63
Log Po/w (SILICOS-IT) : 3.26
Consensus Log Po/w : 2.7

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.17
Solubility : 0.119 mg/ml ; 0.000679 mol/l
Class : Soluble
Log S (Ali) : -2.98
Solubility : 0.183 mg/ml ; 0.00104 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.57
Solubility : 0.0467 mg/ml ; 0.000267 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.14

Safety of [ 874-42-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P273-P260-P264-P280-P312-P391-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P405 UN#:1759
Hazard Statements:H303-H314-H411 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 874-42-0 ]

* 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 [ 874-42-0 ]
  • Downstream synthetic route of [ 874-42-0 ]

[ 874-42-0 ] Synthesis Path-Upstream   1~29

  • 1
  • [ 1906-82-7 ]
  • [ 874-42-0 ]
  • [ 27034-51-1 ]
Reference: [1] RSC Advances, 2017, vol. 7, # 23, p. 13754 - 13759
  • 2
  • [ 874-42-0 ]
  • [ 24155-42-8 ]
Reference: [1] European Journal of Medicinal Chemistry, 2015, vol. 97, p. 275 - 279
  • 3
  • [ 874-42-0 ]
  • [ 20443-99-6 ]
Reference: [1] Tetrahedron Letters, 2007, vol. 48, # 38, p. 6681 - 6683
  • 4
  • [ 874-42-0 ]
  • [ 22916-47-8 ]
Reference: [1] Organic Preparations and Procedures International, 1992, vol. 24, # 3, p. 342 - 345
  • 5
  • [ 874-42-0 ]
  • [ 28004-63-9 ]
Reference: [1] Journal of Organic Chemistry, 2015, vol. 80, # 2, p. 1018 - 1024
[2] Archiv der Pharmazie, 2015, vol. 348, # 1, p. 10 - 22
[3] Bioorganic Chemistry, 2018, vol. 78, p. 201 - 209
[4] Turkish Journal of Chemistry, 2018, vol. 42, # 3, p. 839 - 858
  • 6
  • [ 874-42-0 ]
  • [ 2420-26-0 ]
Reference: [1] Patent: DE942808, 1953, ,
[2] Patent: DE942808, 1953, ,
  • 7
  • [ 874-42-0 ]
  • [ 56962-11-9 ]
Reference: [1] Patent: DE942808, 1953, ,
  • 8
  • [ 141-82-2 ]
  • [ 874-42-0 ]
  • [ 1201-99-6 ]
YieldReaction ConditionsOperation in experiment
94% for 4 h; Reflux General procedure: The suitable aldehyde (10 mmol), malonic acid (30 mmol, 3.12 g) and piperidine (0.5 mL) were dissolved in pyridine (20 mL) and the mixture was heated under reflux for 4 h. The solution was cooled to room temperature and poured in ice-cold aqueous HCl (100 mL,3 M). The white solid precipitate was filtered, washed with water (350 mL), aqueous NaHCO3 (20 mL, 5percent w/v), then again with water (250 mL) and dried in an oven (60 C). If required, the crude solid was recrystallysed from EtOH/H2O.
Reference: [1] Synthetic Communications, 1998, vol. 28, # 20, p. 3811 - 3815
[2] Synthetic Communications, 2004, vol. 34, # 2, p. 205 - 210
[3] Tetrahedron, 2016, vol. 72, # 46, p. 7256 - 7262
[4] Journal of Chemical Research, 2005, # 6, p. 364 - 365
[5] Synthetic Communications, 2010, vol. 40, # 13, p. 1915 - 1919
[6] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2011, vol. 50, # 10, p. 1479 - 1483
[7] Organic Preparations and Procedures International, 2000, vol. 32, # 1, p. 81 - 83
[8] Journal of the American Chemical Society, 1947, vol. 69, p. 852
[9] Org. Synth. Coll., 1963, vol. Vol. IV, p. 731,733
[10] Chinese Journal of Chemistry, 2011, vol. 29, # 11, p. 2394 - 2400
[11] European Journal of Medicinal Chemistry, 2015, vol. 97, p. 32 - 41
  • 9
  • [ 108-24-7 ]
  • [ 874-42-0 ]
  • [ 1201-99-6 ]
Reference: [1] Journal of the American Chemical Society, 1947, vol. 69, p. 718,721
[2] Zhurnal Obshchei Khimii, 1936, vol. 6, p. 508[3] Chem. Zentralbl., 1937, vol. 108, # I, p. 1931
  • 10
  • [ 874-42-0 ]
  • [ 1201-99-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 9, p. 3163 - 3167
  • 11
  • [ 2582-30-1 ]
  • [ 874-42-0 ]
  • [ 46322-66-1 ]
Reference: [1] Chemistry of Heterocyclic Compounds, 1996, vol. 32, # 9, p. 1035 - 1039
[2] Canadian Journal of Chemistry, 1967, vol. 45, p. 2247 - 2252
  • 12
  • [ 874-42-0 ]
  • [ 5635-67-6 ]
Reference: [1] Journal of Medicinal Chemistry, 1984, vol. 27, # 9, p. 1111 - 1118
  • 13
  • [ 874-42-0 ]
  • [ 1550-35-2 ]
Reference: [1] Chemistry Letters, 1988, # 9, p. 1355 - 1358
  • 14
  • [ 874-42-0 ]
  • [ 1550-35-2 ]
  • [ 84194-36-5 ]
  • [ 61072-56-8 ]
Reference: [1] Journal of Fluorine Chemistry, 1990, vol. 46, # 3, p. 529 - 537
[2] Journal of Fluorine Chemistry, 1990, vol. 46, # 3, p. 529 - 537
[3] Journal of Fluorine Chemistry, 1990, vol. 46, # 3, p. 529 - 537
  • 15
  • [ 874-42-0 ]
  • [ 37885-41-9 ]
Reference: [1] Journal of Medicinal Chemistry, 2002, vol. 45, # 22, p. 4903 - 4912
  • 16
  • [ 874-42-0 ]
  • [ 24473-00-5 ]
Reference: [1] Journal of the American Chemical Society, 2017, vol. 139, # 2, p. 888 - 896
  • 17
  • [ 75-16-1 ]
  • [ 874-42-0 ]
  • [ 1475-13-4 ]
Reference: [1] European Journal of Medicinal Chemistry, 2018, vol. 159, p. 90 - 103
  • 18
  • [ 67-56-1 ]
  • [ 874-42-0 ]
  • [ 53581-86-5 ]
YieldReaction ConditionsOperation in experiment
51% at 65℃; for 3 h; General procedure: To a stirred solution of substrate (1 mmol, arylhalide/olefinic halide) in suitable alcohol (MeOH/EtOH, 10 mL), sodiumcarbonate (1.06 g, 2 mol percent) was added and the reaction mixture was refluxed(MeOH = 65 C/EtOH = 78 C) for specified time. On completion, the reactionmixture was filtered, washed with methanol and dried in vacuo. The residuewas taken in ethyl acetate (20 mL) and washed with water. Organic layer wasdried over anhydrous sodium sulfate and evaporated in vacuo. The residuethus obtained was purified through Flash chromatography using ethyl acetate–hexane system. All the compounds were characterized and confirmed bycomparison of their spectral data and physical properties with reportedliterature
Reference: [1] Tetrahedron Letters, 2015, vol. 56, # 18, p. 2340 - 2344
  • 19
  • [ 874-42-0 ]
  • [ 5013-77-4 ]
Reference: [1] Journal of Medicinal Chemistry, 1984, vol. 27, # 9, p. 1111 - 1118
  • 20
  • [ 874-42-0 ]
  • [ 60868-41-9 ]
Reference: [1] Synlett, 2006, # 10, p. 1547 - 1548
  • 21
  • [ 874-42-0 ]
  • [ 60868-41-9 ]
Reference: [1] Journal of Chemical Research, 2007, # 3, p. 160 - 161
  • 22
  • [ 874-42-0 ]
  • [ 56363-84-9 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1932, vol. 51, p. 98,109
  • 23
  • [ 874-42-0 ]
  • [ 1550-35-2 ]
  • [ 84194-36-5 ]
  • [ 61072-56-8 ]
Reference: [1] Journal of Fluorine Chemistry, 1990, vol. 46, # 3, p. 529 - 537
[2] Journal of Fluorine Chemistry, 1990, vol. 46, # 3, p. 529 - 537
[3] Journal of Fluorine Chemistry, 1990, vol. 46, # 3, p. 529 - 537
  • 24
  • [ 874-42-0 ]
  • [ 1550-35-2 ]
  • [ 84194-36-5 ]
  • [ 61072-56-8 ]
Reference: [1] Journal of Fluorine Chemistry, 1990, vol. 46, # 3, p. 529 - 537
[2] Journal of Fluorine Chemistry, 1990, vol. 46, # 3, p. 529 - 537
[3] Journal of Fluorine Chemistry, 1990, vol. 46, # 3, p. 529 - 537
  • 25
  • [ 874-42-0 ]
  • [ 78443-72-8 ]
Reference: [1] Organic Letters, 2017, vol. 19, # 23, p. 6280 - 6283
  • 26
  • [ 874-42-0 ]
  • [ 58905-32-1 ]
  • [ 83657-24-3 ]
Reference: [1] Patent: CN107098865, 2017, A, . Location in patent: Paragraph 0014
  • 27
  • [ 53595-65-6 ]
  • [ 874-42-0 ]
  • [ 519055-62-0 ]
Reference: [1] Journal of Organic Chemistry, 2017, vol. 82, # 13, p. 6940 - 6945
  • 28
  • [ 874-42-0 ]
  • [ 92736-81-7 ]
Reference: [1] Tetrahedron Letters, 2013, vol. 54, # 33, p. 4483 - 4486
  • 29
  • [ 874-42-0 ]
  • [ 111119-36-9 ]
Reference: [1] Tetrahedron, 2016, vol. 72, # 46, p. 7256 - 7262
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 874-42-0 ]

Aryls

Chemical Structure| 6361-23-5

[ 6361-23-5 ]

2,5-Dichlorobenzaldehyde

Similarity: 0.97

Chemical Structure| 14966-09-7

[ 14966-09-7 ]

2-Chloro-5-methylbenzaldehyde

Similarity: 0.97

Chemical Structure| 24473-00-5

[ 24473-00-5 ]

2,4,6-Trichlorobenzaldehyde

Similarity: 0.95

Chemical Structure| 83-38-5

[ 83-38-5 ]

2,6-Dichlorobenzaldehyde

Similarity: 0.95

Chemical Structure| 61563-28-8

[ 61563-28-8 ]

2-Chloro-3-methylbenzaldehyde

Similarity: 0.95

Chlorides

Chemical Structure| 6361-23-5

[ 6361-23-5 ]

2,5-Dichlorobenzaldehyde

Similarity: 0.97

Chemical Structure| 14966-09-7

[ 14966-09-7 ]

2-Chloro-5-methylbenzaldehyde

Similarity: 0.97

Chemical Structure| 24473-00-5

[ 24473-00-5 ]

2,4,6-Trichlorobenzaldehyde

Similarity: 0.95

Chemical Structure| 83-38-5

[ 83-38-5 ]

2,6-Dichlorobenzaldehyde

Similarity: 0.95

Chemical Structure| 61563-28-8

[ 61563-28-8 ]

2-Chloro-3-methylbenzaldehyde

Similarity: 0.95

Aldehydes

Chemical Structure| 6361-23-5

[ 6361-23-5 ]

2,5-Dichlorobenzaldehyde

Similarity: 0.97

Chemical Structure| 14966-09-7

[ 14966-09-7 ]

2-Chloro-5-methylbenzaldehyde

Similarity: 0.97

Chemical Structure| 24473-00-5

[ 24473-00-5 ]

2,4,6-Trichlorobenzaldehyde

Similarity: 0.95

Chemical Structure| 83-38-5

[ 83-38-5 ]

2,6-Dichlorobenzaldehyde

Similarity: 0.95

Chemical Structure| 61563-28-8

[ 61563-28-8 ]

2-Chloro-3-methylbenzaldehyde

Similarity: 0.95