Home Cart 0 Sign in  
X

[ CAS No. 36122-35-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 36122-35-7
Chemical Structure| 36122-35-7
Chemical Structure| 36122-35-7
Structure of 36122-35-7 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 36122-35-7 ]

Related Doc. of [ 36122-35-7 ]

Alternatived Products of [ 36122-35-7 ]

Product Details of [ 36122-35-7 ]

CAS No. :36122-35-7 MDL No. :MFCD00015472
Formula : C10H6O3 Boiling Point : -
Linear Structure Formula :- InChI Key :QZYCWJVSPFQUQC-UHFFFAOYSA-N
M.W : 174.15 Pubchem ID :99174
Synonyms :

Calculated chemistry of [ 36122-35-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.52
TPSA : 43.37 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) : -6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.41
Log Po/w (XLOGP3) : 1.51
Log Po/w (WLOGP) : 1.15
Log Po/w (MLOGP) : 1.66
Log Po/w (SILICOS-IT) : 2.15
Consensus Log Po/w : 1.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.15
Solubility : 1.24 mg/ml ; 0.00714 mol/l
Class : Soluble
Log S (Ali) : -2.03
Solubility : 1.63 mg/ml ; 0.00936 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.77
Solubility : 0.295 mg/ml ; 0.00169 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.25

Safety of [ 36122-35-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302+H312+H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 36122-35-7 ]

* 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 [ 36122-35-7 ]
  • Downstream synthetic route of [ 36122-35-7 ]

[ 36122-35-7 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 36122-35-7 ]
  • [ 16110-98-8 ]
Reference: [1] Journal of the American Chemical Society, 1954, vol. 76, p. 1874[2] Journal of the American Chemical Society, 1955, vol. 77, p. 2243,2246
[3] Chemistry Letters, 2009, vol. 38, # 7, p. 666 - 667
  • 2
  • [ 36122-35-7 ]
  • [ 1575-47-9 ]
  • [ 57200-23-4 ]
  • [ 1008-73-7 ]
  • [ 16110-98-8 ]
Reference: [1] Canadian Journal of Chemistry, 1980, vol. 58, p. 2484 - 2490
  • 3
  • [ 36122-35-7 ]
  • [ 1575-47-9 ]
  • [ 57200-23-4 ]
  • [ 6836-98-2 ]
  • [ 16110-98-8 ]
Reference: [1] Canadian Journal of Chemistry, 1980, vol. 58, p. 2484 - 2490
  • 4
  • [ 36122-35-7 ]
  • [ 7732-18-5 ]
  • [ 16110-98-8 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1890, vol. 258, p. 76,86
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 36122-35-7 ]

Aryls

Chemical Structure| 34046-43-0

[ 34046-43-0 ]

Ethyl 2-formylbenzoate

Similarity: 0.91

Chemical Structure| 2694-54-4

[ 2694-54-4 ]

Triallyl benzene-1,2,4-tricarboxylate

Similarity: 0.91

Chemical Structure| 71042-72-3

[ 71042-72-3 ]

Ethyl 7-methyl-2,3-dihydro-1H-indene-4-carboxylate

Similarity: 0.90

Chemical Structure| 855254-76-1

[ 855254-76-1 ]

Diethyl 2,2'-dimethylbiphenyl-4,4'-dicarboxylate

Similarity: 0.89

Chemical Structure| 15442-73-6

[ 15442-73-6 ]

Diethyl naphthalene-2,6-dicarboxylate

Similarity: 0.89

Acid Anhydrides

Chemical Structure| 1732-96-3

[ 1732-96-3 ]

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

Similarity: 0.90

Chemical Structure| 13222-85-0

[ 13222-85-0 ]

4-Methylbenzoic anhydride

Similarity: 0.87

Chemical Structure| 93-97-0

[ 93-97-0 ]

Benzoic anhydride

Similarity: 0.87

Chemical Structure| 28281-76-7

[ 28281-76-7 ]

5-Methoxyisobenzofuran-1,3-dione

Similarity: 0.83

Chemical Structure| 23204-36-6

[ 23204-36-6 ]

5-Hydroxybenzo[de]isochromene-1,3-dione

Similarity: 0.82

Esters

Chemical Structure| 34046-43-0

[ 34046-43-0 ]

Ethyl 2-formylbenzoate

Similarity: 0.91

Chemical Structure| 2694-54-4

[ 2694-54-4 ]

Triallyl benzene-1,2,4-tricarboxylate

Similarity: 0.91

Chemical Structure| 71042-72-3

[ 71042-72-3 ]

Ethyl 7-methyl-2,3-dihydro-1H-indene-4-carboxylate

Similarity: 0.90

Chemical Structure| 1732-96-3

[ 1732-96-3 ]

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

Similarity: 0.90

Chemical Structure| 4702-34-5

[ 4702-34-5 ]

Isochroman-1-one

Similarity: 0.89

Related Parent Nucleus of
[ 36122-35-7 ]

Furans

Chemical Structure| 766-39-2

[ 766-39-2 ]

3,4-Dimethylfuran-2,5-dione

Similarity: 0.72

Chemical Structure| 616-02-4

[ 616-02-4 ]

3-Methylfuran-2,5-dione

Similarity: 0.72

Chemical Structure| 35461-99-5

[ 35461-99-5 ]

3-(Furan-2-yl)benzoic acid

Similarity: 0.68

Chemical Structure| 53355-29-6

[ 53355-29-6 ]

Methyl 4-(5-formylfuran-2-yl)benzoate

Similarity: 0.68

Chemical Structure| 35351-35-0

[ 35351-35-0 ]

Methyl 5-methylfuran-3-carboxylate

Similarity: 0.59