Home Cart 0 Sign in  
X

[ CAS No. 65001-21-0 ] {[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 65001-21-0
Chemical Structure| 65001-21-0
Chemical Structure| 65001-21-0
Structure of 65001-21-0 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 65001-21-0 ]

Related Doc. of [ 65001-21-0 ]

Alternatived Products of [ 65001-21-0 ]

Product Details of [ 65001-21-0 ]

CAS No. :65001-21-0 MDL No. :MFCD08235263
Formula : C5H3BrClNO2S Boiling Point : -
Linear Structure Formula :- InChI Key :AVILRJQPDYPXFQ-UHFFFAOYSA-N
M.W :256.51 Pubchem ID :20324474
Synonyms :

Calculated chemistry of [ 65001-21-0 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.02
TPSA : 55.41 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) : -6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.55
Log Po/w (XLOGP3) : 1.57
Log Po/w (WLOGP) : 2.85
Log Po/w (MLOGP) : 0.68
Log Po/w (SILICOS-IT) : 1.62
Consensus Log Po/w : 1.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.76
Solubility : 0.449 mg/ml ; 0.00175 mol/l
Class : Soluble
Log S (Ali) : -2.34
Solubility : 1.16 mg/ml ; 0.00453 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.42
Solubility : 0.0971 mg/ml ; 0.000378 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.99

Safety of [ 65001-21-0 ]

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 [ 65001-21-0 ]

* 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 [ 65001-21-0 ]
  • Downstream synthetic route of [ 65001-21-0 ]

[ 65001-21-0 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 62009-34-1 ]
  • [ 65001-21-0 ]
YieldReaction ConditionsOperation in experiment
98% for 4 h; Heating / reflux A mixture of 5-bromo-pyridine-3-sulfonic acid (Example B.2 step 1) (7.14 g, 30 mmol), phosphorus pentachloride (9.68 g, 47 mmol) and phosphorus oxychloride (20 mL) was heated to reflux for 4 h (according to J. Org. Chem. 1989, 54(2), 389.). The reaction mixture was concentrated to dryness to give a yellow semisolid, dissolved in ice water and tert-butyl-methyl-ether, and cautiously added sat. NaHCO3-sol. until neutralized, saturated with solid NaCl, separated phases, dried organic layer over Na2SO4. Removal of the solvent in vacuum gave the title compound as a yellow solid (7.57 g, 98percent). MS (EI) 254.9 [ (M)+], 256.9 [ (M+2)+] and 258.9 [(M+4)+]; mp 64° C.
Reference: [1] Patent: US2006/217387, 2006, A1, . Location in patent: Page/Page column 26
  • 2
  • [ 13535-01-8 ]
  • [ 65001-21-0 ]
Reference: [1] Patent: WO2018/85348, 2018, A1, . Location in patent: Paragraph 0322-0323
  • 3
  • [ 42899-76-3 ]
  • [ 65001-21-0 ]
Reference: [1] Journal of Medicinal Chemistry, 1980, vol. 23, # 12, p. 1376 - 1380
[2] Patent: WO2011/88027, 2011, A1, . Location in patent: Page/Page column 69
[3] Journal of Medicinal Chemistry, 2015, vol. 58, # 18, p. 7431 - 7448
  • 4
  • [ 16133-25-8 ]
  • [ 65001-21-0 ]
Reference: [1] Patent: WO2018/85348, 2018, A1, . Location in patent: Paragraph 0311
  • 5
  • [ 636-73-7 ]
  • [ 65001-21-0 ]
Reference: [1] Patent: WO2011/28741, 2011, A1, . Location in patent: Page/Page column 216-217
[2] Patent: WO2018/85348, 2018, A1,
  • 6
  • [ 625-92-3 ]
  • [ 65001-21-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2010, vol. 18, # 23, p. 8150 - 8157
[2] Synlett, 2011, # 8, p. 1117 - 1120
  • 7
  • [ 65001-21-0 ]
  • [ 1083326-26-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 14, p. 4613 - 4618
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 65001-21-0 ]

Sulfonyl Chlorides

Chemical Structure| 16133-25-8

[ 16133-25-8 ]

Pyridine-3-sulfonyl chloride

Similarity: 0.84

Chemical Structure| 489430-50-4

[ 489430-50-4 ]

Pyridine-4-sulfonyl chloride hydrochloride

Similarity: 0.72

Chemical Structure| 889944-76-7

[ 889944-76-7 ]

6-Chloro-4-methylpyridine-3-sulfonyl chloride

Similarity: 0.68

Chemical Structure| 2905-24-0

[ 2905-24-0 ]

3-Bromobenzenesulfonyl chloride

Similarity: 0.61

Chemical Structure| 39213-20-2

[ 39213-20-2 ]

3,5-Dibromobenzene-1-sulfonyl chloride

Similarity: 0.59

Bromides

Chemical Structure| 887308-14-7

[ 887308-14-7 ]

5-Bromo-2-chloro-3-(methylsulfonyl)pyridine

Similarity: 0.66

Chemical Structure| 874959-68-9

[ 874959-68-9 ]

5-Bromopyridine-2-sulfonyl chloride

Similarity: 0.62

Chemical Structure| 2905-24-0

[ 2905-24-0 ]

3-Bromobenzenesulfonyl chloride

Similarity: 0.61

Chemical Structure| 39213-20-2

[ 39213-20-2 ]

3,5-Dibromobenzene-1-sulfonyl chloride

Similarity: 0.59

Chemical Structure| 1214342-44-5

[ 1214342-44-5 ]

3-Bromo-5-fluorobenzene-1-sulfonyl chloride

Similarity: 0.57

Chlorides

Chemical Structure| 42899-76-3

[ 42899-76-3 ]

Pyridine-3-sulfonyl chloride hydrochloride

Similarity: 0.84

Chemical Structure| 16133-25-8

[ 16133-25-8 ]

Pyridine-3-sulfonyl chloride

Similarity: 0.84

Chemical Structure| 489430-50-4

[ 489430-50-4 ]

Pyridine-4-sulfonyl chloride hydrochloride

Similarity: 0.72

Chemical Structure| 889944-76-7

[ 889944-76-7 ]

6-Chloro-4-methylpyridine-3-sulfonyl chloride

Similarity: 0.68

Chemical Structure| 887308-14-7

[ 887308-14-7 ]

5-Bromo-2-chloro-3-(methylsulfonyl)pyridine

Similarity: 0.66

Related Parent Nucleus of
[ 65001-21-0 ]

Pyridines

Chemical Structure| 42899-76-3

[ 42899-76-3 ]

Pyridine-3-sulfonyl chloride hydrochloride

Similarity: 0.84

Chemical Structure| 16133-25-8

[ 16133-25-8 ]

Pyridine-3-sulfonyl chloride

Similarity: 0.84

Chemical Structure| 489430-50-4

[ 489430-50-4 ]

Pyridine-4-sulfonyl chloride hydrochloride

Similarity: 0.72

Chemical Structure| 889944-76-7

[ 889944-76-7 ]

6-Chloro-4-methylpyridine-3-sulfonyl chloride

Similarity: 0.68

Chemical Structure| 887308-14-7

[ 887308-14-7 ]

5-Bromo-2-chloro-3-(methylsulfonyl)pyridine

Similarity: 0.66