Home Cart 0 Sign in  
X

[ CAS No. 124433-70-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 124433-70-1
Chemical Structure| 124433-70-1
Chemical Structure| 124433-70-1
Structure of 124433-70-1 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 124433-70-1 ]

Related Doc. of [ 124433-70-1 ]

Alternatived Products of [ 124433-70-1 ]

Product Details of [ 124433-70-1 ]

CAS No. :124433-70-1 MDL No. :MFCD18816593
Formula : C5H5FN2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :WYYFSNSPYJRQLU-UHFFFAOYSA-N
M.W :176.17 Pubchem ID :15036877
Synonyms :

Calculated chemistry of [ 124433-70-1 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 35.19
TPSA : 81.43 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) : -7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.01
Log Po/w (XLOGP3) : 0.18
Log Po/w (WLOGP) : 1.37
Log Po/w (MLOGP) : -0.88
Log Po/w (SILICOS-IT) : 0.01
Consensus Log Po/w : 0.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.38
Solubility : 7.29 mg/ml ; 0.0414 mol/l
Class : Very soluble
Log S (Ali) : -1.45
Solubility : 6.28 mg/ml ; 0.0356 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.87
Solubility : 2.39 mg/ml ; 0.0136 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.07

Safety of [ 124433-70-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 124433-70-1 ]

* 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 [ 124433-70-1 ]
  • Downstream synthetic route of [ 124433-70-1 ]

[ 124433-70-1 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 128583-07-3 ]
  • [ 124433-70-1 ]
YieldReaction ConditionsOperation in experiment
95% With ammonium hydroxide In water; acetonitrile at 0 - 20℃; To a solution of 6-fluoropyridine-2-sulfonyl chloride (2.0875 g, 10.67 minol) was dissolved inMeCN (50 mL) cooled to 0°C, concentrated aqueous aminonium hydroxide (70 mL, 539minol) was added dropwise. The resulting reaction mixture was stirred at 0°C for 30 minutes, then warmed to room temperature and allowed to stir at room temperature for 2 hours. The solution was concentrated by vacuum to remove some of the acetonitrile and dried by lyophilization to yield the desired product as a dark gray solid (95percent yield). LC/MS,ESl-MS(): 177.0. 1H NMR (400 MHz, DMSO-d6) O 8.26 (q, J = 7.9 Hz, 1H), 7.88 (ddd, J =7.5, 2.3, 0.6 Hz, 1H), 7.63 (5, 2H), 7.48 (ddd, J = 8.3, 2.4, 0.6 Hz, 1H).
Reference: [1] Patent: WO2018/42316, 2018, A1, . Location in patent: Page/Page column 116; 117
[2] Patent: WO2011/94953, 2011, A1, . Location in patent: Page/Page column 62-63
[3] Patent: WO2011/95576, 2011, A1, . Location in patent: Page/Page column 62-63
[4] Patent: US2011/195979, 2011, A1, . Location in patent: Page/Page column 34-35
[5] Patent: US2016/95858, 2016, A1, . Location in patent: Paragraph 2135; 2136
  • 2
  • [ 128583-07-3 ]
  • [ 124433-70-1 ]
Reference: [1] Patent: US5137886, 1992, A,
  • 3
  • [ 124433-69-8 ]
  • [ 124433-70-1 ]
Reference: [1] Patent: US4946494, 1990, A,
  • 4
  • [ 1513-65-1 ]
  • [ 124433-70-1 ]
Reference: [1] Patent: WO2011/95576, 2011, A1,
[2] Patent: US2011/195979, 2011, A1,
[3] Patent: WO2011/94953, 2011, A1,
[4] Patent: WO2018/42316, 2018, A1,
[5] Patent: US2016/95858, 2016, A1,
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 124433-70-1 ]

Fluorinated Building Blocks

Chemical Structure| 133120-15-7

[ 133120-15-7 ]

3-Fluoropyridine-2-sulfonamide

Similarity: 0.76

Amines

Chemical Structure| 63636-89-5

[ 63636-89-5 ]

Pyridine-2-sulfonamide

Similarity: 0.82

Chemical Structure| 133120-15-7

[ 133120-15-7 ]

3-Fluoropyridine-2-sulfonamide

Similarity: 0.76

Chemical Structure| 75903-57-0

[ 75903-57-0 ]

4-Aminopyridine-2-sulfonamide

Similarity: 0.76

Chemical Structure| 64356-57-6

[ 64356-57-6 ]

5-Aminopyridine-2-sulfonamide

Similarity: 0.75

Chemical Structure| 1209458-42-3

[ 1209458-42-3 ]

4-Bromopyridine-2-sulfonamide

Similarity: 0.75

Sulfamides

Chemical Structure| 63636-89-5

[ 63636-89-5 ]

Pyridine-2-sulfonamide

Similarity: 0.82

Chemical Structure| 133120-15-7

[ 133120-15-7 ]

3-Fluoropyridine-2-sulfonamide

Similarity: 0.76

Chemical Structure| 75903-57-0

[ 75903-57-0 ]

4-Aminopyridine-2-sulfonamide

Similarity: 0.76

Chemical Structure| 64356-57-6

[ 64356-57-6 ]

5-Aminopyridine-2-sulfonamide

Similarity: 0.75

Chemical Structure| 1209458-42-3

[ 1209458-42-3 ]

4-Bromopyridine-2-sulfonamide

Similarity: 0.75

Related Parent Nucleus of
[ 124433-70-1 ]

Pyridines

Chemical Structure| 63636-89-5

[ 63636-89-5 ]

Pyridine-2-sulfonamide

Similarity: 0.82

Chemical Structure| 133120-15-7

[ 133120-15-7 ]

3-Fluoropyridine-2-sulfonamide

Similarity: 0.76

Chemical Structure| 75903-57-0

[ 75903-57-0 ]

4-Aminopyridine-2-sulfonamide

Similarity: 0.76

Chemical Structure| 64356-57-6

[ 64356-57-6 ]

5-Aminopyridine-2-sulfonamide

Similarity: 0.75

Chemical Structure| 1209458-42-3

[ 1209458-42-3 ]

4-Bromopyridine-2-sulfonamide

Similarity: 0.75