Home Cart 0 Sign in  
X

[ CAS No. 192643-83-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 192643-83-7
Chemical Structure| 192643-83-7
Chemical Structure| 192643-83-7
Structure of 192643-83-7 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 192643-83-7 ]

Related Doc. of [ 192643-83-7 ]

Alternatived Products of [ 192643-83-7 ]

Product Details of [ 192643-83-7 ]

CAS No. :192643-83-7 MDL No. :MFCD18384538
Formula : C9H9NO Boiling Point : -
Linear Structure Formula :- InChI Key :VQXIXEAYMBFYMT-UHFFFAOYSA-N
M.W : 147.17 Pubchem ID :12181445
Synonyms :

Calculated chemistry of [ 192643-83-7 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.95
TPSA : 33.12 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 0.82
Log Po/w (WLOGP) : 0.9
Log Po/w (MLOGP) : 0.78
Log Po/w (SILICOS-IT) : 1.83
Consensus Log Po/w : 1.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.61
Solubility : 3.64 mg/ml ; 0.0247 mol/l
Class : Very soluble
Log S (Ali) : -1.1
Solubility : 11.8 mg/ml ; 0.0799 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.32
Solubility : 0.703 mg/ml ; 0.00478 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.96

Safety of [ 192643-83-7 ]

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 [ 192643-83-7 ]

* 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 [ 192643-83-7 ]
  • Downstream synthetic route of [ 192643-83-7 ]

[ 192643-83-7 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 192643-83-7 ]
  • [ 5264-15-3 ]
Reference: [1] Australian Journal of Chemistry, 2008, vol. 61, # 12, p. 930 - 940
[2] European Journal of Organic Chemistry, 2011, # 2, p. 271 - 279
[3] Bioorganic and Medicinal Chemistry Letters, 2001, vol. 11, # 8, p. 1077 - 1080
[4] Patent: US6156767, 2000, A,
[5] Patent: US6200957, 2001, B1,
  • 2
  • [ 7379-35-3 ]
  • [ 927-74-2 ]
  • [ 192643-83-7 ]
Reference: [1] Tetrahedron Letters, 2005, vol. 46, # 10, p. 1717 - 1720
  • 3
  • [ 1120-87-2 ]
  • [ 192643-83-7 ]
Reference: [1] European Journal of Organic Chemistry, 2011, # 2, p. 271 - 279
  • 4
  • [ 19524-06-2 ]
  • [ 927-74-2 ]
  • [ 192643-83-7 ]
Reference: [1] Australian Journal of Chemistry, 2008, vol. 61, # 12, p. 930 - 940
  • 5
  • [ 1120-87-2 ]
  • [ 927-74-2 ]
  • [ 192643-83-7 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2001, vol. 11, # 8, p. 1077 - 1080
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 192643-83-7 ]

Alkynes

Chemical Structure| 73564-69-9

[ 73564-69-9 ]

1,2-Di(pyridin-4-yl)ethyne

Similarity: 0.90

Chemical Structure| 2510-22-7

[ 2510-22-7 ]

4-Ethynylpyridine

Similarity: 0.83

Chemical Structure| 352530-29-1

[ 352530-29-1 ]

4-Ethynylpyridine hydrochloride

Similarity: 0.81

Chemical Structure| 395652-44-5

[ 395652-44-5 ]

4-(Pyridin-2-yl)but-3-yn-1-ol

Similarity: 0.71

Chemical Structure| 2510-23-8

[ 2510-23-8 ]

3-Ethynylpyridine

Similarity: 0.69

Alcohols

Chemical Structure| 395652-44-5

[ 395652-44-5 ]

4-(Pyridin-2-yl)but-3-yn-1-ol

Similarity: 0.71

Chemical Structure| 1196156-05-4

[ 1196156-05-4 ]

5-Ethynylpyridin-2-ol

Similarity: 0.68

Chemical Structure| 65737-59-9

[ 65737-59-9 ]

Pyridin-4-ylmethanol hydrobromide

Similarity: 0.66

Chemical Structure| 5264-15-3

[ 5264-15-3 ]

4-(Pyridin-4-yl)butan-1-ol

Similarity: 0.66

Chemical Structure| 5344-27-4

[ 5344-27-4 ]

4-(2-Hydroxyethyl)pyridine

Similarity: 0.66

Related Parent Nucleus of
[ 192643-83-7 ]

Pyridines

Chemical Structure| 73564-69-9

[ 73564-69-9 ]

1,2-Di(pyridin-4-yl)ethyne

Similarity: 0.90

Chemical Structure| 2510-22-7

[ 2510-22-7 ]

4-Ethynylpyridine

Similarity: 0.83

Chemical Structure| 352530-29-1

[ 352530-29-1 ]

4-Ethynylpyridine hydrochloride

Similarity: 0.81

Chemical Structure| 395652-44-5

[ 395652-44-5 ]

4-(Pyridin-2-yl)but-3-yn-1-ol

Similarity: 0.71

Chemical Structure| 2510-23-8

[ 2510-23-8 ]

3-Ethynylpyridine

Similarity: 0.69