Home Cart 0 Sign in  
X

[ CAS No. 4360-47-8 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 4360-47-8
Chemical Structure| 4360-47-8
Chemical Structure| 4360-47-8
Structure of 4360-47-8 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 4360-47-8 ]

Related Doc. of [ 4360-47-8 ]

Alternatived Products of [ 4360-47-8 ]

Product Details of [ 4360-47-8 ]

CAS No. :4360-47-8 MDL No. :MFCD00001930
Formula : C9H7N Boiling Point : -
Linear Structure Formula :- InChI Key :ZWKNLRXFUTWSOY-QPJJXVBHSA-N
M.W : 129.16 Pubchem ID :1550846
Synonyms :

Calculated chemistry of [ 4360-47-8 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.09
TPSA : 23.79 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) : -5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.82
Log Po/w (XLOGP3) : 1.96
Log Po/w (WLOGP) : 2.11
Log Po/w (MLOGP) : 2.01
Log Po/w (SILICOS-IT) : 2.3
Consensus Log Po/w : 2.04

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.25
Solubility : 0.72 mg/ml ; 0.00558 mol/l
Class : Soluble
Log S (Ali) : -2.08
Solubility : 1.06 mg/ml ; 0.00823 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.53
Solubility : 0.378 mg/ml ; 0.00292 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.99

Safety of [ 4360-47-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H317-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 4360-47-8 ]

* 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 [ 4360-47-8 ]
  • Downstream synthetic route of [ 4360-47-8 ]

[ 4360-47-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 186581-53-3 ]
  • [ 4360-47-8 ]
  • [ 21673-04-1 ]
Reference: [1] Chemische Berichte, 1933, vol. 66, p. 1198,1201, 1204
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 4360-47-8 ]

Aryls

Chemical Structure| 1885-38-7

[ 1885-38-7 ]

(E)-3-Phenylacrylonitrile

Similarity: 1.00

Chemical Structure| 76439-00-4

[ 76439-00-4 ]

1,4-Bis(4-methylstyryl)benzene

Similarity: 0.82

Chemical Structure| 103-30-0

[ 103-30-0 ]

(E)-1,2-Diphenylethene

Similarity: 0.82

Chemical Structure| 873-66-5

[ 873-66-5 ]

trans-β-Methylstyrene

Similarity: 0.82

Chemical Structure| 1588-49-4

[ 1588-49-4 ]

1,2-Di-p-tolylethene

Similarity: 0.82

Alkenes

Chemical Structure| 1885-38-7

[ 1885-38-7 ]

(E)-3-Phenylacrylonitrile

Similarity: 1.00

Chemical Structure| 76439-00-4

[ 76439-00-4 ]

1,4-Bis(4-methylstyryl)benzene

Similarity: 0.82

Chemical Structure| 103-30-0

[ 103-30-0 ]

(E)-1,2-Diphenylethene

Similarity: 0.82

Chemical Structure| 873-66-5

[ 873-66-5 ]

trans-β-Methylstyrene

Similarity: 0.82

Chemical Structure| 1588-49-4

[ 1588-49-4 ]

1,2-Di-p-tolylethene

Similarity: 0.82

Nitriles

Chemical Structure| 1885-38-7

[ 1885-38-7 ]

(E)-3-Phenylacrylonitrile

Similarity: 1.00

Chemical Structure| 5216-37-5

[ 5216-37-5 ]

(E)-4,4'-(Ethene-1,2-diyl)dibenzonitrile

Similarity: 0.80

Chemical Structure| 13041-79-7

[ 13041-79-7 ]

(E)-4-Styrylbenzonitrile

Similarity: 0.80

Chemical Structure| 6292-62-2

[ 6292-62-2 ]

4,4'-(Ethene-1,2-diyl)dibenzonitrile

Similarity: 0.80

Chemical Structure| 2826-25-7

[ 2826-25-7 ]

2-(4-Methylbenzylidene)malononitrile

Similarity: 0.79