Home Cart 0 Sign in  
X

[ CAS No. 15471-17-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 15471-17-7
Chemical Structure| 15471-17-7
Chemical Structure| 15471-17-7
Structure of 15471-17-7 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 15471-17-7 ]

Related Doc. of [ 15471-17-7 ]

Alternatived Products of [ 15471-17-7 ]

Product Details of [ 15471-17-7 ]

CAS No. :15471-17-7 MDL No. :MFCD00064468
Formula : C8H11NO3S Boiling Point : -
Linear Structure Formula :- InChI Key :REEBJQTUIJTGAL-UHFFFAOYSA-N
M.W : 201.24 Pubchem ID :84929
Synonyms :
NDSB-201;3-(1-Pyridinio)-1-propanesulfonate
Chemical Name :3-(Pyridin-1-ium-1-yl)propane-1-sulfonate

Calculated chemistry of [ 15471-17-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.38
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.33
TPSA : 69.46 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) : -7.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : -3.92
Log Po/w (XLOGP3) : 0.16
Log Po/w (WLOGP) : 0.99
Log Po/w (MLOGP) : 0.27
Log Po/w (SILICOS-IT) : -0.14
Consensus Log Po/w : -0.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.27
Solubility : 10.9 mg/ml ; 0.0542 mol/l
Class : Very soluble
Log S (Ali) : -1.18
Solubility : 13.4 mg/ml ; 0.0667 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.77
Solubility : 3.39 mg/ml ; 0.0169 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.06

Safety of [ 15471-17-7 ]

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 [ 15471-17-7 ]

* 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 [ 15471-17-7 ]
  • Downstream synthetic route of [ 15471-17-7 ]

[ 15471-17-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 110-86-1 ]
  • [ 1120-71-4 ]
  • [ 15471-17-7 ]
YieldReaction ConditionsOperation in experiment
86% at 60℃; for 2.5 h; (1) in the equipped with a stirrer,thermometer,Calcium chloride drying tube and dropping funnelNecked flask was charged with 6.10 g (0.05 mol)1,3-propanesultone and150 mL of ethyl acetate was added and stirred until 1,3-propanesultone was dissolved,The flask was heated to 60 ° C in an oil bath equipped with methyl silicone oil,A solution of 5.14 g (0.065 mol) of pyridine was slowly added dropwise50 mL of ethyl acetate,After the completion of the dropwise addition (dropwise time: 30 min)Insulation reaction 2h,Pressure filtration,The residue was washed with ethyl acetate,Vacuum drying,To give N- (3-sulfonic acid) propylpyridine as an internal salt (Py-PS) 8.64 g,The yield was 86.0percent.
Reference: [1] Journal of Heterocyclic Chemistry, 1980, vol. 17, # 9, p. 1381 - 1383
[2] Tetrahedron Letters, 1998, vol. 39, # 52, p. 9587 - 9588
[3] Patent: CN104926664, 2016, B, . Location in patent: Paragraph 0119
[4] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1993, # 3, p. 545 - 553
[5] Bulletin des Societes Chimiques Belges, 1955, vol. 64, p. 409,425, 747, 760
[6] Justus Liebigs Annalen der Chemie, 1949, vol. 565, p. 22,28
[7] Green Chemistry, 2013, vol. 15, # 1, p. 81 - 84
[8] Journal of Molecular Catalysis A: Chemical, 2013, vol. 380, p. 18 - 27
[9] Tetrahedron, 2014, vol. 70, # 13, p. 2237 - 2245
[10] Applied Catalysis A: General, 2014, vol. 485, p. 149 - 156
[11] Tetrahedron, 2014, vol. 70, # 50, p. 9492 - 9499
[12] RSC Advances, 2015, vol. 5, # 40, p. 31772 - 31786
[13] Tetrahedron Letters, 2015, vol. 56, # 30, p. 4527 - 4531
[14] Organic and Biomolecular Chemistry, 2016, vol. 14, # 5, p. 1784 - 1793
[15] Journal of Alloys and Compounds, 2016, vol. 660, p. 17 - 22
[16] Tetrahedron, 2016, vol. 72, # 50, p. 8319 - 8326
[17] Patent: CN102936189, 2016, B, . Location in patent: Paragraph 0032; 0033
[18] RSC Advances, 2016, vol. 6, # 104, p. 102549 - 102556
[19] Patent: US9586886, 2017, B1, . Location in patent: Page/Page column 5
[20] Patent: CN106496006, 2017, A, . Location in patent: Paragraph 0034; 0035; 0036; 0037; 0038; 0039
Recommend Products
Same Skeleton Products
Historical Records

Related Parent Nucleus of
[ 15471-17-7 ]

Pyridines

Chemical Structure| 139549-68-1

[ 139549-68-1 ]

1-Dodecylpyridin-1-ium chloride hydrate

Similarity: 0.64

Chemical Structure| 1124-64-7

[ 1124-64-7 ]

1-Butylpyridinium Chloride

Similarity: 0.63

Chemical Structure| 104-73-4

[ 104-73-4 ]

1-Dodecylpyridin-1-ium bromide

Similarity: 0.62

Chemical Structure| 123-03-5

[ 123-03-5 ]

1-Hexadecylpyridin-1-ium chloride

Similarity: 0.62

Chemical Structure| 4808-69-9

[ 4808-69-9 ]

6-Methylpyridine-3-sulfonic acid

Similarity: 0.62