Home Cart 0 Sign in  
X

[ CAS No. 23405-32-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 23405-32-5
Chemical Structure| 23405-32-5
Chemical Structure| 23405-32-5
Structure of 23405-32-5 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 23405-32-5 ]

Related Doc. of [ 23405-32-5 ]

Alternatived Products of [ 23405-32-5 ]

Product Details of [ 23405-32-5 ]

CAS No. :23405-32-5 MDL No. :MFCD11046461
Formula : C10H8O4 Boiling Point : -
Linear Structure Formula :- InChI Key :DEVJBGUKNZVBFW-UHFFFAOYSA-N
M.W : 192.17 Pubchem ID :23299433
Synonyms :

Calculated chemistry of [ 23405-32-5 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.05
TPSA : 52.6 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) : -7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.86
Log Po/w (XLOGP3) : 0.65
Log Po/w (WLOGP) : 0.99
Log Po/w (MLOGP) : 1.42
Log Po/w (SILICOS-IT) : 2.0
Consensus Log Po/w : 1.38

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.63
Solubility : 4.55 mg/ml ; 0.0237 mol/l
Class : Very soluble
Log S (Ali) : -1.33
Solubility : 8.98 mg/ml ; 0.0467 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.66
Solubility : 0.423 mg/ml ; 0.0022 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.82

Safety of [ 23405-32-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 23405-32-5 ]

* 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 [ 23405-32-5 ]
  • Downstream synthetic route of [ 23405-32-5 ]

[ 23405-32-5 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 107-19-7 ]
  • [ 922-67-8 ]
  • [ 23405-32-5 ]
Reference: [1] Chemical Communications, 2005, # 39, p. 4955 - 4957
  • 2
  • [ 4792-29-4 ]
  • [ 74-88-4 ]
  • [ 23405-32-5 ]
Reference: [1] Organic Letters, 2016, vol. 18, # 20, p. 5316 - 5319
[2] Chemistry - A European Journal, 2014, vol. 20, # 37, p. 11664 - 11668
  • 3
  • [ 1679-64-7 ]
  • [ 74-95-3 ]
  • [ 23405-32-5 ]
Reference: [1] Angewandte Chemie, International Edition, 2009, vol. 48, # 33, p. 6097 - 6100[2] Angewandte Chemie, 2009, vol. 121, # 33, p. 6213 - 6216
  • 4
  • [ 82104-74-3 ]
  • [ 23405-32-5 ]
Reference: [1] Journal of the Chemical Society, 1931, p. 867,869
[2] Chemistry - A European Journal, 2014, vol. 20, # 37, p. 11664 - 11668
  • 5
  • [ 227954-90-7 ]
  • [ 23405-32-5 ]
Reference: [1] Journal of the Chemical Society, 1931, p. 867,869
  • 6
  • [ 65399-05-5 ]
  • [ 23405-32-5 ]
Reference: [1] Journal of the Chemical Society, 1931, p. 867,869
  • 7
  • [ 4792-29-4 ]
  • [ 23405-32-5 ]
Reference: [1] Journal of the Chemical Society, 1931, p. 867,869
  • 8
  • [ 85118-25-8 ]
  • [ 23405-32-5 ]
Reference: [1] Journal of the Chemical Society, 1931, p. 867,869
  • 9
  • [ 67-56-1 ]
  • [ 120-61-6 ]
  • [ 23405-32-5 ]
  • [ 6908-41-4 ]
  • [ 75164-88-4 ]
  • [ 1571-08-0 ]
Reference: [1] Chemistry Letters, 1980, p. 483 - 486
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 23405-32-5 ]

Esters

Chemical Structure| 94-08-6

[ 94-08-6 ]

Ethyl 4-methylbenzoate

Similarity: 0.98

Chemical Structure| 636-53-3

[ 636-53-3 ]

Diethyl isophthalate

Similarity: 0.98

Chemical Structure| 2315-68-6

[ 2315-68-6 ]

Propyl benzoate

Similarity: 0.98

Chemical Structure| 713-57-5

[ 713-57-5 ]

4-(Ethoxycarbonyl)benzoic acid

Similarity: 0.98

Chemical Structure| 636-09-9

[ 636-09-9 ]

Diethyl terephthalate

Similarity: 0.98

Related Parent Nucleus of
[ 23405-32-5 ]

Benzofurans

Chemical Structure| 16859-59-9

[ 16859-59-9 ]

3-Hydroxyisobenzofuran-1(3H)-one

Similarity: 0.85

Chemical Structure| 27550-59-0

[ 27550-59-0 ]

5-Hydroxyisobenzofuran-1,3-dione

Similarity: 0.85

Chemical Structure| 1732-96-3

[ 1732-96-3 ]

Ethane-1,2-diyl bis(1,3-dioxo-1,3-dihydroisobenzofuran-5-carboxylate)

Similarity: 0.85

Chemical Structure| 4741-62-2

[ 4741-62-2 ]

5-Methoxyisobenzofuran-1(3H)-one

Similarity: 0.83

Chemical Structure| 82104-74-3

[ 82104-74-3 ]

1-Oxo-1,3-dihydroisobenzofuran-5-carbonitrile

Similarity: 0.83