Home Cart 0 Sign in  

[ CAS No. 501-60-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 501-60-0
Chemical Structure| 501-60-0
Structure of 501-60-0 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 501-60-0 ]

Related Doc. of [ 501-60-0 ]

Alternatived Products of [ 501-60-0 ]

Product Details of [ 501-60-0 ]

CAS No. :501-60-0 MDL No. :MFCD00048089
Formula : C14H14N2 Boiling Point : -
Linear Structure Formula :- InChI Key :WNVWWDKUMKBZQV-UHFFFAOYSA-N
M.W : 210.27 Pubchem ID :10389
Synonyms :

Calculated chemistry of [ 501-60-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 66.99
TPSA : 24.72 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.2
Log Po/w (XLOGP3) : 4.55
Log Po/w (WLOGP) : 4.72
Log Po/w (MLOGP) : 3.68
Log Po/w (SILICOS-IT) : 4.66
Consensus Log Po/w : 4.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.43
Solubility : 0.00776 mg/ml ; 0.0000369 mol/l
Class : Moderately soluble
Log S (Ali) : -4.79
Solubility : 0.0034 mg/ml ; 0.0000161 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.79
Solubility : 0.000339 mg/ml ; 0.00000161 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.26

Safety of [ 501-60-0 ]

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 [ 501-60-0 ]

* 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 [ 501-60-0 ]
  • Downstream synthetic route of [ 501-60-0 ]

[ 501-60-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 246161-07-9 ]
  • [ 4748-78-1 ]
  • [ 501-60-0 ]
Reference: [1] Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry, 1999, vol. 38, # 6, p. 533 - 540
  • 2
  • [ 106-49-0 ]
  • [ 620-93-9 ]
  • [ 29289-13-2 ]
  • [ 501-60-0 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1984, vol. 23, # 7, p. 678 - 679
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 501-60-0 ]

Aryls

Chemical Structure| 6017-21-6

[ 6017-21-6 ]

2-(Phenylazo)malononitrile

Similarity: 0.67

Chemical Structure| 1639-31-2

[ 1639-31-2 ]

3,4,5-Trimethylaniline

Similarity: 0.67

Chemical Structure| 587-02-0

[ 587-02-0 ]

3-Ethylaniline

Similarity: 0.67

Chemical Structure| 589-16-2

[ 589-16-2 ]

4-Ethylaniline

Similarity: 0.67

Chemical Structure| 20375-65-9

[ 20375-65-9 ]

3-Phenyl-6-chloropyridazine

Similarity: 0.65

Azoes

Chemical Structure| 6017-21-6

[ 6017-21-6 ]

2-(Phenylazo)malononitrile

Similarity: 0.67