Home Cart 0 Sign in  
X

[ CAS No. 16308-68-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 16308-68-2
Chemical Structure| 16308-68-2
Chemical Structure| 16308-68-2
Structure of 16308-68-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 16308-68-2 ]

Related Doc. of [ 16308-68-2 ]

Alternatived Products of [ 16308-68-2 ]

Product Details of [ 16308-68-2 ]

CAS No. :16308-68-2 MDL No. :MFCD07784342
Formula : C10H10O3 Boiling Point : -
Linear Structure Formula :CH2CHCH2OCOOC6H5 InChI Key :ORUWSEKEVGOAQR-UHFFFAOYSA-N
M.W : 178.18 Pubchem ID :11412694
Synonyms :

Calculated chemistry of [ 16308-68-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.1
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.56
TPSA : 35.53 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) : -5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.5
Log Po/w (XLOGP3) : 2.72
Log Po/w (WLOGP) : 2.39
Log Po/w (MLOGP) : 1.99
Log Po/w (SILICOS-IT) : 1.92
Consensus Log Po/w : 2.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.67
Solubility : 0.381 mg/ml ; 0.00214 mol/l
Class : Soluble
Log S (Ali) : -3.12
Solubility : 0.135 mg/ml ; 0.000759 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.68
Solubility : 0.376 mg/ml ; 0.00211 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.13

Safety of [ 16308-68-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H317-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 16308-68-2 ]

* 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 [ 16308-68-2 ]
  • Downstream synthetic route of [ 16308-68-2 ]

[ 16308-68-2 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 2937-50-0 ]
  • [ 108-95-2 ]
  • [ 16308-68-2 ]
Reference: [1] Organic Letters, 2011, vol. 13, # 20, p. 5544 - 5547
[2] Organic Letters, 2009, vol. 11, # 24, p. 5650 - 5652
[3] Journal of Organic Chemistry, 2003, vol. 68, # 12, p. 4764 - 4771
[4] Tetrahedron Asymmetry, 2004, vol. 15, # 9, p. 1427 - 1430
  • 2
  • [ 107-18-6 ]
  • [ 1885-14-9 ]
  • [ 16308-68-2 ]
Reference: [1] European Journal of Organic Chemistry, 2008, # 18, p. 3141 - 3148
[2] Synthesis, 2002, # 15, p. 2195 - 2202
[3] Bulletin de la Societe Chimique de France, 1899, vol. <3> 21, p. 828
  • 3
  • [ 102-09-0 ]
  • [ 107-18-6 ]
  • [ 16308-68-2 ]
Reference: [1] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1898, vol. 127, p. 112
[2] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1898, vol. 127, p. 112
  • 4
  • [ 32315-10-9 ]
  • [ 107-18-6 ]
  • [ 108-95-2 ]
  • [ 16308-68-2 ]
Reference: [1] Tetrahedron Letters, 1991, vol. 32, # 44, p. 6315 - 6318
  • 5
  • [ 16308-68-2 ]
  • [ 111-40-0 ]
  • [ 117499-16-8 ]
Reference: [1] Synthesis, 2002, # 15, p. 2195 - 2202
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 16308-68-2 ]

Aryls

Chemical Structure| 6627-89-0

[ 6627-89-0 ]

tert-Butyl phenyl carbonate

Similarity: 0.87

Chemical Structure| 1864-94-4

[ 1864-94-4 ]

Phenyl formate

Similarity: 0.82

Chemical Structure| 150-78-7

[ 150-78-7 ]

1,4-Dimethoxybenzene

Similarity: 0.68

Chemical Structure| 151-10-0

[ 151-10-0 ]

1,3-Dimethoxybenzene

Similarity: 0.66

Chemical Structure| 500-99-2

[ 500-99-2 ]

3,5-Dimethoxyphenol

Similarity: 0.66

Alkenes

Chemical Structure| 2373-80-0

[ 2373-80-0 ]

3-(Benzo[d][1,3]dioxol-5-yl)acrylic acid

Similarity: 0.61

Chemical Structure| 1126-20-1

[ 1126-20-1 ]

2-(Allyloxy)phenol

Similarity: 0.61

Chemical Structure| 2177-70-0

[ 2177-70-0 ]

Phenyl methacrylate

Similarity: 0.60

Chemical Structure| 623-30-3

[ 623-30-3 ]

3-(Furan-2-yl)acrylaldehyde

Similarity: 0.58

Chemical Structure| 39511-08-5

[ 39511-08-5 ]

(E)-3-(Furan-2-yl)acrylaldehyde

Similarity: 0.58