Home Cart 0 Sign in  
X

[ CAS No. 88550-19-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 88550-19-0
Chemical Structure| 88550-19-0
Chemical Structure| 88550-19-0
Structure of 88550-19-0 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 88550-19-0 ]

Related Doc. of [ 88550-19-0 ]

Alternatived Products of [ 88550-19-0 ]

Product Details of [ 88550-19-0 ]

CAS No. :88550-19-0 MDL No. :MFCD09863839
Formula : C9H10O3 Boiling Point : -
Linear Structure Formula :- InChI Key :SZBJAHPVWKIPIU-UHFFFAOYSA-N
M.W : 166.17 Pubchem ID :12245627
Synonyms :

Calculated chemistry of [ 88550-19-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.26
TPSA : 46.53 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) : -6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.33
Log Po/w (XLOGP3) : 1.75
Log Po/w (WLOGP) : 1.38
Log Po/w (MLOGP) : 1.37
Log Po/w (SILICOS-IT) : 1.55
Consensus Log Po/w : 1.48

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.14
Solubility : 1.19 mg/ml ; 0.00717 mol/l
Class : Soluble
Log S (Ali) : -2.34
Solubility : 0.752 mg/ml ; 0.00453 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.29
Solubility : 0.842 mg/ml ; 0.00507 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.37

Safety of [ 88550-19-0 ]

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

Application In Synthesis of [ 88550-19-0 ]

* 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 [ 88550-19-0 ]
  • Downstream synthetic route of [ 88550-19-0 ]

[ 88550-19-0 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 87-41-2 ]
  • [ 77-78-1 ]
  • [ 88550-19-0 ]
Reference: [1] Chemische Berichte, 1930, vol. 63, p. 2847,2861
[2] Journal of Organic Chemistry, 1958, vol. 23, p. 1386
[3] Journal of Organic Chemistry, 2013, vol. 78, # 1, p. 83 - 92
[4] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 21, p. 5936 - 5940
  • 2
  • [ 612-20-4 ]
  • [ 74-88-4 ]
  • [ 88550-19-0 ]
Reference: [1] Journal of Organic Chemistry, 1984, vol. 49, # 5, p. 939 - 942
  • 3
  • [ 52711-30-5 ]
  • [ 88550-19-0 ]
Reference: [1] Journal of Organic Chemistry, 1958, vol. 23, p. 1161,1164
[2] Journal of Organic Chemistry, 1958, vol. 23, p. 1806
[3] Journal of the Chemical Society, 1954, p. 2819,2824
  • 4
  • [ 124-38-9 ]
  • [ 52711-30-5 ]
  • [ 88550-19-0 ]
Reference: [1] Journal of Organic Chemistry, 1989, vol. 54, # 5, p. 1013 - 1017
  • 5
  • [ 124-38-9 ]
  • [ 59579-08-7 ]
  • [ 88550-19-0 ]
Reference: [1] Journal of Organic Chemistry, 1989, vol. 54, # 5, p. 1013 - 1017
  • 6
  • [ 57991-54-5 ]
  • [ 88550-19-0 ]
Reference: [1] Journal of the Chemical Society, 1954, p. 2819,2824
  • 7
  • [ 124-41-4 ]
  • [ 7115-91-5 ]
  • [ 88550-19-0 ]
Reference: [1] Journal of the Chemical Society, 1946, p. 617,621[2] Journal of the Chemical Society, 1949, p. 487,491
  • 8
  • [ 538-86-3 ]
  • [ 109-72-8 ]
  • [ 60-29-7 ]
  • [ 88550-19-0 ]
Reference: [1] Journal of the American Chemical Society, 1940, vol. 62, p. 977
  • 9
  • [ 109-72-8 ]
  • [ 60-29-7 ]
  • [ 52711-30-5 ]
  • [ 88550-19-0 ]
Reference: [1] Journal of Organic Chemistry, 1958, vol. 23, p. 1161,1164
[2] Journal of Organic Chemistry, 1958, vol. 23, p. 1806
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 88550-19-0 ]

Aryls

Chemical Structure| 2672-58-4

[ 2672-58-4 ]

Trimethyl benzene-1,3,5-tricarboxylate

Similarity: 0.97

Chemical Structure| 38588-64-6

[ 38588-64-6 ]

3,5-Bis(methoxycarbonyl)benzoic acid

Similarity: 0.97

Chemical Structure| 167300-06-3

[ 167300-06-3 ]

3-(Methoxycarbonyl)-4-methylbenzoic acid

Similarity: 0.97

Chemical Structure| 52178-50-4

[ 52178-50-4 ]

Methyl 3-formylbenzoate

Similarity: 0.97

Chemical Structure| 99-75-2

[ 99-75-2 ]

Methyl 4-methylbenzoate

Similarity: 0.97

Ethers

Chemical Structure| 146781-28-4

[ 146781-28-4 ]

4-(Ethoxymethyl)benzoic acid

Similarity: 0.97

Chemical Structure| 121-98-2

[ 121-98-2 ]

Methyl 4-methoxybenzoate

Similarity: 0.82

Chemical Structure| 55289-06-0

[ 55289-06-0 ]

3-Methoxy-2-methylbenzoic acid

Similarity: 0.82

Chemical Structure| 6880-04-2

[ 6880-04-2 ]

4-Methoxy-3-methylbenzoic acid

Similarity: 0.82

Chemical Structure| 100-09-4

[ 100-09-4 ]

4-Methoxybenzoic acid

Similarity: 0.81

Carboxylic Acids

Chemical Structure| 146781-28-4

[ 146781-28-4 ]

4-(Ethoxymethyl)benzoic acid

Similarity: 0.97

Chemical Structure| 38588-64-6

[ 38588-64-6 ]

3,5-Bis(methoxycarbonyl)benzoic acid

Similarity: 0.97

Chemical Structure| 167300-06-3

[ 167300-06-3 ]

3-(Methoxycarbonyl)-4-methylbenzoic acid

Similarity: 0.97

Chemical Structure| 1877-71-0

[ 1877-71-0 ]

3-(Methoxycarbonyl)benzoic acid

Similarity: 0.97

Chemical Structure| 713-57-5

[ 713-57-5 ]

4-(Ethoxycarbonyl)benzoic acid

Similarity: 0.92