Home Cart 0 Sign in  

[ CAS No. 98136-86-8 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 98136-86-8
Chemical Structure| 98136-86-8
Structure of 98136-86-8 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 98136-86-8 ]

Related Doc. of [ 98136-86-8 ]

Alternatived Products of [ 98136-86-8 ]

Product Details of [ 98136-86-8 ]

CAS No. :98136-86-8 MDL No. :MFCD02663851
Formula : C5H4I2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :XDDQGODHCQZZEH-UHFFFAOYSA-N
M.W : 345.91 Pubchem ID :40468288
Synonyms :

Calculated chemistry of [ 98136-86-8 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.08
TPSA : 38.91 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) : -7.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 1.47
Log Po/w (WLOGP) : 1.88
Log Po/w (MLOGP) : 1.67
Log Po/w (SILICOS-IT) : 2.64
Consensus Log Po/w : 1.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.4
Solubility : 0.136 mg/ml ; 0.000394 mol/l
Class : Soluble
Log S (Ali) : -1.89
Solubility : 4.42 mg/ml ; 0.0128 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.53
Solubility : 0.102 mg/ml ; 0.000296 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.11

Safety of [ 98136-86-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 98136-86-8 ]

* 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 [ 98136-86-8 ]
  • Downstream synthetic route of [ 98136-86-8 ]

[ 98136-86-8 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 504-24-5 ]
  • [ 88511-27-7 ]
  • [ 98136-86-8 ]
Reference: [1] Journal of Organic Chemistry, 2012, vol. 77, # 11, p. 5006 - 5016
[2] Organic Process Research and Development, 2018, vol. 22, # 9, p. 1276 - 1281
[3] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 20, p. 765
[4] Patent: US2064945, 1931, ,
[5] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 20, p. 765
[6] Patent: US2064945, 1931, ,
[7] Patent: WO2005/105814, 2005, A1, . Location in patent: Page/Page column 96
[8] Patent: US2064945, 1931, ,
[9] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 20, p. 765
[10] Patent: US2064945, 1931, ,
[11] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 20, p. 765
  • 2
  • [ 504-24-5 ]
  • [ 98136-86-8 ]
YieldReaction ConditionsOperation in experiment
92% With hydrogenchloride; potassium iodate; potassium iodide In methanol; water at 20℃; for 4 h; In the reaction flask, 500 mL of methanol was added successively,3000 mL of water, 4-aminopyridine 94.11 g (1.0 mol),Potassium iodide 224.10 g (1.35 mol),Potassium iodate 149.80 g (0.70 mol),20 slowly dropping concentrated hydrochloric acid 160mL,After dripping for 3 hours, the reaction was continued for 1 hour after the dropwise addition, and then a 50 mL aqueous solution of 17.73 g (0.20 mol) of sodium chlorite was added dropwise. After the addition was continued, the reaction was continued for 0.5 hour in a high performance liquid chromatography After the monitoring reaction was completed, the reaction solution was diluted with 4000 mL of water,Add 6000 mg of extractant trichloromethane in three portions,The combined organic phase was washed once with sodium salt containing sodium thiosulfate,Washed with sodium bicarbonate salt once, separated, dried over anhydrous magnesium sulfate,The solvent was withdrawn from the solvent to give the crude product of gray 3,5-diiodo-4-aminopyridine,The crude product was recrystallized from a mixed solvent of ethanol and water to give 318.23 g of a white crystalline solid in a yield of 92.0percent, a
Reference: [1] Patent: CN104262242, 2016, B, . Location in patent: Paragraph 0030; 0031
[2] Tetrahedron Letters, 2007, vol. 48, # 11, p. 1983 - 1986
  • 3
  • [ 504-24-5 ]
  • [ 88511-27-7 ]
  • [ 98136-86-8 ]
Reference: [1] Journal of Organic Chemistry, 2012, vol. 77, # 11, p. 5006 - 5016
[2] Organic Process Research and Development, 2018, vol. 22, # 9, p. 1276 - 1281
[3] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 20, p. 765
[4] Patent: US2064945, 1931, ,
[5] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 20, p. 765
[6] Patent: US2064945, 1931, ,
[7] Patent: WO2005/105814, 2005, A1, . Location in patent: Page/Page column 96
[8] Patent: US2064945, 1931, ,
[9] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 20, p. 765
[10] Patent: US2064945, 1931, ,
[11] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 20, p. 765
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 98136-86-8 ]

Amines

Chemical Structure| 88511-27-7

[ 88511-27-7 ]

4-Amino-3-iodopyridine

Similarity: 0.84

Chemical Structure| 849353-19-1

[ 849353-19-1 ]

5-Iodo-2-methylpyridin-4-amine

Similarity: 0.77

Chemical Structure| 23597-15-1

[ 23597-15-1 ]

3,5-Diiodopyridin-2-amine

Similarity: 0.76

Chemical Structure| 800402-12-4

[ 800402-12-4 ]

2-Chloro-5-iodo-4-pyridinamine

Similarity: 0.71

Chemical Structure| 1300750-79-1

[ 1300750-79-1 ]

3-Chloro-5-iodopyridin-4-amine

Similarity: 0.69

Related Parent Nucleus of
[ 98136-86-8 ]

Pyridines

Chemical Structure| 88511-27-7

[ 88511-27-7 ]

4-Amino-3-iodopyridine

Similarity: 0.84

Chemical Structure| 849353-19-1

[ 849353-19-1 ]

5-Iodo-2-methylpyridin-4-amine

Similarity: 0.77

Chemical Structure| 23597-15-1

[ 23597-15-1 ]

3,5-Diiodopyridin-2-amine

Similarity: 0.76

Chemical Structure| 800402-12-4

[ 800402-12-4 ]

2-Chloro-5-iodo-4-pyridinamine

Similarity: 0.71

Chemical Structure| 1300750-79-1

[ 1300750-79-1 ]

3-Chloro-5-iodopyridin-4-amine

Similarity: 0.69