Home Cart 0 Sign in  
X

[ CAS No. 855403-42-8 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 855403-42-8
Chemical Structure| 855403-42-8
Chemical Structure| 855403-42-8
Structure of 855403-42-8 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 855403-42-8 ]

Related Doc. of [ 855403-42-8 ]

Alternatived Products of [ 855403-42-8 ]

Product Details of [ 855403-42-8 ]

CAS No. :855403-42-8 MDL No. :MFCD17000018
Formula : C6H4ClIO Boiling Point : -
Linear Structure Formula :- InChI Key :DIBGHLUZOSSRIT-UHFFFAOYSA-N
M.W :254.45 Pubchem ID :67449926
Synonyms :

Calculated chemistry of [ 855403-42-8 ]

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 : 46.19
TPSA : 20.23 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) : -5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.77
Log Po/w (XLOGP3) : 2.84
Log Po/w (WLOGP) : 2.65
Log Po/w (MLOGP) : 2.99
Log Po/w (SILICOS-IT) : 2.99
Consensus Log Po/w : 2.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.7
Solubility : 0.0508 mg/ml ; 0.000199 mol/l
Class : Soluble
Log S (Ali) : -2.92
Solubility : 0.304 mg/ml ; 0.00119 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.39
Solubility : 0.103 mg/ml ; 0.000405 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.03

Safety of [ 855403-42-8 ]

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

Application In Synthesis of [ 855403-42-8 ]

* 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 [ 855403-42-8 ]
  • Downstream synthetic route of [ 855403-42-8 ]

[ 855403-42-8 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 29898-32-6 ]
  • [ 124-41-4 ]
  • [ 855403-42-8 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1932, vol. 51, p. 98,109
  • 2
  • [ 108-43-0 ]
  • [ 855403-42-8 ]
Reference: [1] Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical & Analytical, 1981, vol. 20, # 2, p. 133 - 135
[2] International Journal of Chemical Kinetics, 2013, vol. 45, # 11, p. 693 - 702
  • 3
  • [ 554-00-7 ]
  • [ 855403-42-8 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1932, vol. 51, p. 98,109
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 855403-42-8 ]

Aryls

Chemical Structure| 136808-72-5

[ 136808-72-5 ]

5-Chloro-2-iodophenol

Similarity: 0.85

Chemical Structure| 116130-33-7

[ 116130-33-7 ]

2-Chloro-4-iodophenol

Similarity: 0.83

Chemical Structure| 71643-66-8

[ 71643-66-8 ]

4-Chloro-2-iodophenol

Similarity: 0.83

Chemical Structure| 289039-26-5

[ 289039-26-5 ]

2-Chloro-5-iodophenol

Similarity: 0.83

Chemical Structure| 858854-82-7

[ 858854-82-7 ]

3-Chloro-2-iodophenol

Similarity: 0.82

Chlorides

Chemical Structure| 136808-72-5

[ 136808-72-5 ]

5-Chloro-2-iodophenol

Similarity: 0.85

Chemical Structure| 116130-33-7

[ 116130-33-7 ]

2-Chloro-4-iodophenol

Similarity: 0.83

Chemical Structure| 71643-66-8

[ 71643-66-8 ]

4-Chloro-2-iodophenol

Similarity: 0.83

Chemical Structure| 289039-26-5

[ 289039-26-5 ]

2-Chloro-5-iodophenol

Similarity: 0.83

Chemical Structure| 858854-82-7

[ 858854-82-7 ]

3-Chloro-2-iodophenol

Similarity: 0.82