Home Cart 0 Sign in  
X

[ CAS No. 42998-51-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 42998-51-6
Chemical Structure| 42998-51-6
Chemical Structure| 42998-51-6
Structure of 42998-51-6 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

Quality Control of [ 42998-51-6 ]

Related Doc. of [ 42998-51-6 ]

Alternatived Products of [ 42998-51-6 ]
Product Citations

Product Details of [ 42998-51-6 ]

CAS No. :42998-51-6 MDL No. :MFCD00009194
Formula : C12H14O4 Boiling Point : -
Linear Structure Formula :- InChI Key :CGNOCUSLPSCMLL-UHFFFAOYSA-N
M.W : 222.24 Pubchem ID :562228
Synonyms :

Calculated chemistry of [ 42998-51-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 58.01
TPSA : 52.6 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) : -6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.45
Log Po/w (XLOGP3) : 2.0
Log Po/w (WLOGP) : 1.53
Log Po/w (MLOGP) : 1.85
Log Po/w (SILICOS-IT) : 2.24
Consensus Log Po/w : 2.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.29
Solubility : 1.13 mg/ml ; 0.00509 mol/l
Class : Soluble
Log S (Ali) : -2.73
Solubility : 0.413 mg/ml ; 0.00186 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.38
Solubility : 0.0916 mg/ml ; 0.000412 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 42998-51-6 ]

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 [ 42998-51-6 ]

* 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 [ 42998-51-6 ]
  • Downstream synthetic route of [ 42998-51-6 ]

[ 42998-51-6 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 105-53-3 ]
  • [ 100-51-6 ]
  • [ 15014-25-2 ]
  • [ 42998-51-6 ]
Reference: [1] Organic Preparations and Procedures International, 2000, vol. 32, # 3, p. 272 - 275
[2] Journal of the Korean Chemical Society, 2010, vol. 54, # 1, p. 131 - 136
[3] Journal of Molecular Catalysis A: Chemical, 2014, vol. 391, # 1, p. 55 - 65
[4] Journal of Molecular Catalysis A: Chemical, 2014, vol. 391, # 1, p. 55 - 65
  • 2
  • [ 100-52-7 ]
  • [ 105-53-3 ]
  • [ 15014-25-2 ]
  • [ 42998-51-6 ]
Reference: [1] Comptes Rendus Chimie, 2011, vol. 14, # 12, p. 1109 - 1116
  • 3
  • [ 74254-53-8 ]
  • [ 100-51-6 ]
  • [ 15014-25-2 ]
  • [ 42998-51-6 ]
Reference: [1] Journal of Nanoscience and Nanotechnology, 2018, vol. 18, # 1, p. 202 - 214
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 42998-51-6 ]

Aryls

Chemical Structure| 14464-10-9

[ 14464-10-9 ]

Benzyl 3-Hydroxypropionate

Similarity: 1.00

Chemical Structure| 127113-02-4

[ 127113-02-4 ]

Ethyl 3-(benzyloxy)propanoate

Similarity: 1.00

Chemical Structure| 6942-60-5

[ 6942-60-5 ]

Benzyl 3-methoxypropanoate

Similarity: 1.00

Chemical Structure| 40204-26-0

[ 40204-26-0 ]

3-(Benzyloxy)-3-oxopropanoic acid

Similarity: 1.00

Chemical Structure| 15014-25-2

[ 15014-25-2 ]

Dibenzyl malonate

Similarity: 1.00

Esters

Chemical Structure| 14464-10-9

[ 14464-10-9 ]

Benzyl 3-Hydroxypropionate

Similarity: 1.00

Chemical Structure| 127113-02-4

[ 127113-02-4 ]

Ethyl 3-(benzyloxy)propanoate

Similarity: 1.00

Chemical Structure| 6942-60-5

[ 6942-60-5 ]

Benzyl 3-methoxypropanoate

Similarity: 1.00

Chemical Structure| 40204-26-0

[ 40204-26-0 ]

3-(Benzyloxy)-3-oxopropanoic acid

Similarity: 1.00

Chemical Structure| 15014-25-2

[ 15014-25-2 ]

Dibenzyl malonate

Similarity: 1.00