Home Cart 0 Sign in  
X

[ CAS No. 98-61-3 ] {[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 98-61-3
Chemical Structure| 98-61-3
Chemical Structure| 98-61-3
Structure of 98-61-3 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 98-61-3 ]

Related Doc. of [ 98-61-3 ]

Alternatived Products of [ 98-61-3 ]

Product Details of [ 98-61-3 ]

CAS No. :98-61-3 MDL No. :MFCD00007441
Formula : C6H4ClIO2S Boiling Point : -
Linear Structure Formula :- InChI Key :POXFXTSTVWDWIR-UHFFFAOYSA-N
M.W : 302.52 Pubchem ID :7399
Synonyms :

Calculated chemistry of [ 98-61-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.24
TPSA : 42.52 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.91
Log Po/w (XLOGP3) : 3.05
Log Po/w (WLOGP) : 3.3
Log Po/w (MLOGP) : 2.43
Log Po/w (SILICOS-IT) : 2.31
Consensus Log Po/w : 2.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.97
Solubility : 0.0321 mg/ml ; 0.000106 mol/l
Class : Soluble
Log S (Ali) : -3.61
Solubility : 0.0744 mg/ml ; 0.000246 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.88
Solubility : 0.0402 mg/ml ; 0.000133 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.38

Safety of [ 98-61-3 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310 UN#:3261
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 98-61-3 ]

* 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 [ 98-61-3 ]
  • Downstream synthetic route of [ 98-61-3 ]

[ 98-61-3 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 98-61-3 ]
  • [ 1125-26-4 ]
  • [ 2351-50-0 ]
YieldReaction ConditionsOperation in experiment
31% With dichloro bis(acetonitrile) palladium(II); lithium carbonate In 1,4-dioxane at 100℃; for 24 h; Schlenk technique; Inert atmosphere General procedure: In a typical experiment, the alkene derivative (1.5 mmol), halobenzenesulfonyl chloride derivative (1 mmol), Li2CO3 (0.222 g, 3 mmol), and PdCl2(CH3CN)2 (12.9 mg, 0.05 mmol) were dissolved in 1,4-dioxane (2 mL) under an argon atmosphere. The reaction mixture was stirred at 100 °C for 24 h. After evaporation of the solvent, the product was purified by silica gel column chromatography.
Reference: [1] Synthesis (Germany), 2016, vol. 48, # 18, p. 3097 - 3106
  • 2
  • [ 1514-50-7 ]
  • [ 98-61-3 ]
Reference: [1] ChemSusChem, 2017, vol. 10, # 1, p. 151 - 155
  • 3
  • [ 5122-99-6 ]
  • [ 98-61-3 ]
Reference: [1] Journal of the American Chemical Society, 2013, vol. 135, # 29, p. 10638 - 10641
  • 4
  • [ 13035-63-7 ]
  • [ 98-61-3 ]
Reference: [1] Journal of the American Chemical Society, 1949, vol. 71, p. 249,252,256
[2] Journal of the American Chemical Society, 1938, vol. 60, p. 1
[3] Journal of the American Chemical Society, 1949, vol. 71, p. 249,252,256
[4] Journal of the American Chemical Society, 1938, vol. 60, p. 1
  • 5
  • [ 591-50-4 ]
  • [ 98-61-3 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1966, vol. 2, p. 1423 - 1426[2] Zhurnal Organicheskoi Khimii, 1966, vol. 2, # 8, p. 1437 - 1440
[3] Doklady Akademii Nauk SSSR, 1957, vol. 112, p. 872,873[4] Doklady Chemistry, 112-117 <1957> 133, 134,
[5] European Journal of Organic Chemistry, 2001, # 2, p. 329 - 337
  • 6
  • [ 121-57-3 ]
  • [ 98-61-3 ]
Reference: [1] Journal of the American Chemical Society, 1949, vol. 71, p. 249,252,256
  • 7
  • [ 35371-03-0 ]
  • [ 98-61-3 ]
Reference: [1] Chemische Berichte, 1910, vol. 43, p. 3447
  • 8
  • [ 87424-99-5 ]
  • [ 98-61-3 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1912, vol. <2> 85, p. 189
  • 9
  • [ 67-66-3 ]
  • [ 87424-99-5 ]
  • [ 7782-50-5 ]
  • [ 98-61-3 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1912, vol. <2> 85, p. 189
  • 10
  • [ 7790-94-5 ]
  • [ 591-50-4 ]
  • [ 40915-22-8 ]
  • [ 13035-63-7 ]
  • [ 98-61-3 ]
Reference: [1] Doklady Akademii Nauk SSSR, 1957, vol. 112, p. 872,873[2] Doklady Chemistry, 112-117 <1957> 133, 134,
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 98-61-3 ]

Aryls

Chemical Structure| 1623-93-4

[ 1623-93-4 ]

Biphenyl-4-sulfonyl Chloride

Similarity: 0.74

Chemical Structure| 65685-01-0

[ 65685-01-0 ]

[1,1'-Biphenyl]-3-sulfonyl chloride

Similarity: 0.73

Chemical Structure| 93-11-8

[ 93-11-8 ]

Naphthalene-2-sulfonyl chloride

Similarity: 0.73

Chemical Structure| 54997-90-9

[ 54997-90-9 ]

4-Isopropylbenzenesulfonyl chloride

Similarity: 0.71

Chemical Structure| 13827-62-8

[ 13827-62-8 ]

Naphthalene-2,6-disulfonyl dichloride

Similarity: 0.71

Chlorides

Chemical Structure| 1623-93-4

[ 1623-93-4 ]

Biphenyl-4-sulfonyl Chloride

Similarity: 0.74

Chemical Structure| 65685-01-0

[ 65685-01-0 ]

[1,1'-Biphenyl]-3-sulfonyl chloride

Similarity: 0.73

Chemical Structure| 93-11-8

[ 93-11-8 ]

Naphthalene-2-sulfonyl chloride

Similarity: 0.73

Chemical Structure| 54997-90-9

[ 54997-90-9 ]

4-Isopropylbenzenesulfonyl chloride

Similarity: 0.71

Chemical Structure| 13827-62-8

[ 13827-62-8 ]

Naphthalene-2,6-disulfonyl dichloride

Similarity: 0.71