Home Cart 0 Sign in  
X

[ CAS No. 1134-50-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1134-50-5
Chemical Structure| 1134-50-5
Chemical Structure| 1134-50-5
Structure of 1134-50-5 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1134-50-5 ]

Related Doc. of [ 1134-50-5 ]

Alternatived Products of [ 1134-50-5 ]

Product Details of [ 1134-50-5 ]

CAS No. :1134-50-5 MDL No. :MFCD00514518
Formula : C10H8N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZROILLPDIUNLSE-UHFFFAOYSA-N
M.W : 188.18 Pubchem ID :121026
Synonyms :

Calculated chemistry of [ 1134-50-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.52
TPSA : 55.12 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.45
Log Po/w (XLOGP3) : 1.42
Log Po/w (WLOGP) : 1.57
Log Po/w (MLOGP) : 1.3
Log Po/w (SILICOS-IT) : 0.87
Consensus Log Po/w : 1.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.35
Solubility : 0.839 mg/ml ; 0.00446 mol/l
Class : Soluble
Log S (Ali) : -2.18
Solubility : 1.24 mg/ml ; 0.00657 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.3
Solubility : 0.939 mg/ml ; 0.00499 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 1134-50-5 ]

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 [ 1134-50-5 ]

* 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 [ 1134-50-5 ]
  • Downstream synthetic route of [ 1134-50-5 ]

[ 1134-50-5 ] Synthesis Path-Upstream   1~18

  • 1
  • [ 56-23-5 ]
  • [ 1134-50-5 ]
  • [ 7726-95-6 ]
  • [ 15115-52-3 ]
Reference: [1] Journal of the Chemical Society, 1958, p. 2435
  • 2
  • [ 54605-72-0 ]
  • [ 1134-50-5 ]
YieldReaction ConditionsOperation in experiment
96% With sodium hydroxide; dihydrogen peroxide In water at 45 - 50℃; Procedure: The sodium hydroxide is dissolved in 20 ml of water in a 100 ml three-necked reactor under nitrogen and with magnetic stirring. The pyrazole is then added in a single step. A persistent insoluble product is observed, even at a temperature of 45-50° C. The hydrogen peroxide is added to the suspension in 6 portions over 50 minutes. After 5 hours at 50° C., TLC monitoring makes it possible to observe that a substantial part of the substrate remains. 10 ml of 1N NaOH (0.4 g of NaOH) and 5 g of aqueous hydrogen peroxide are added. After stirring for a further hour at 50° C., the insoluble product has completely disappeared and TLC monitoring makes it possible to observe that the starting product has been entirely consumed (visualization: dinitrophenylhydrazine). The reaction medium brought back to ambient temperature is then added to 150 ml of an ice/2N HCl mixture (2/1). The white precipitate formed is filtered through a Buchner funnel after stirring for 30 minutes and washed 3 times with water. After having been resolubilized in 250 ml of ethyl acetate, dried over MgSO4 and then filtered and evaporated to dryness, 2.25 g of a white product are thus isolated (yield: 96percent).
Reference: [1] Inflammopharmacology, 2018, vol. 26, # 1, p. 217 - 226
[2] Patent: US2006/34786, 2006, A1, . Location in patent: Page/Page column 62-63
[3] Chemical and Pharmaceutical Bulletin, 1980, vol. 28, # 4, p. 1265 - 1269
[4] Patent: US2009/239810, 2009, A1, . Location in patent: Page/Page column 72
  • 3
  • [ 885-94-9 ]
  • [ 1134-50-5 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1991, vol. 28, # 6, p. 1607 - 1612
[2] Bioorganic and Medicinal Chemistry Letters, 2004, vol. 14, # 12, p. 3043 - 3047
  • 4
  • [ 1126-00-7 ]
  • [ 1134-50-5 ]
Reference: [1] Synthesis, 1986, # 9, p. 753 - 755
[2] Journal of the Chemical Society, 1954, p. 2293,2295
[3] Inflammopharmacology, 2018, vol. 26, # 1, p. 217 - 226
  • 5
  • [ 2600-63-7 ]
  • [ 1134-50-5 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1980, vol. 28, # 4, p. 1265 - 1269
[2] Chemical and Pharmaceutical Bulletin, 1980, vol. 28, # 4, p. 1265 - 1269
  • 6
  • [ 57023-37-7 ]
  • [ 1134-50-5 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1980, vol. 28, # 4, p. 1265 - 1269
[2] Chemical and Pharmaceutical Bulletin, 1980, vol. 28, # 4, p. 1265 - 1269
  • 7
  • [ 60441-21-6 ]
  • [ 1134-50-5 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1980, vol. 28, # 4, p. 1265 - 1269
[2] Chemical and Pharmaceutical Bulletin, 1980, vol. 28, # 4, p. 1265 - 1269
  • 8
  • [ 75594-89-7 ]
  • [ 1134-50-5 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1980, vol. 28, # 4, p. 1265 - 1269
  • 9
  • [ 14766-43-9 ]
  • [ 1134-50-5 ]
Reference: [1] Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti, 1893, vol. <5> 2 I, p. 115[2] Gazzetta Chimica Italiana, 1893, vol. 23 I, p. 487
  • 10
  • [ 154405-48-8 ]
  • [ 1134-50-5 ]
Reference: [1] Journal of the Indian Chemical Society, 1993, vol. 70, # 1, p. 51 - 52
  • 11
  • [ 61466-44-2 ]
  • [ 1134-50-5 ]
Reference: [1] Journal of the Indian Chemical Society, 1993, vol. 70, # 1, p. 51 - 52
  • 12
  • [ 59-88-1 ]
  • [ 1134-50-5 ]
Reference: [1] Inflammopharmacology, 2018, vol. 26, # 1, p. 217 - 226
  • 13
  • [ 154405-51-3 ]
  • [ 1134-50-5 ]
  • [ 95-55-6 ]
Reference: [1] Journal of the Indian Chemical Society, 1993, vol. 70, # 1, p. 51 - 52
  • 14
  • [ 100-63-0 ]
  • [ 1134-50-5 ]
Reference: [1] Journal of the Chemical Society, 1954, p. 2293,2295
[2] Yakugaku Zasshi, 1959, vol. 79, p. 339,343[3] Chem.Abstr., 1959, p. 16115
[4] Yakugaku Zasshi, 1959, vol. 79, p. 339,343[5] Chem.Abstr., 1959, p. 16115
  • 15
  • [ 267641-97-4 ]
  • [ 1134-50-5 ]
Reference: [1] Synthesis, 1986, # 9, p. 753 - 755
  • 16
  • [ 35715-71-0 ]
  • [ 1134-50-5 ]
Reference: [1] Journal of the Chemical Society, 1954, p. 2293,2295
  • 17
  • [ 709-04-6 ]
  • [ 1134-50-5 ]
Reference: [1] Yakugaku Zasshi, 1959, vol. 79, p. 339,343[2] Chem.Abstr., 1959, p. 16115
  • 18
  • [ 3699-10-3 ]
  • [ 100-63-0 ]
  • [ 1134-50-5 ]
Reference: [1] Yakugaku Zasshi, 1959, vol. 79, p. 339,343[2] Chem.Abstr., 1959, p. 16115
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1134-50-5 ]

Aryls

Chemical Structure| 54605-72-0

[ 54605-72-0 ]

1-Phenylpyrazole-4-carboxaldehyde

Similarity: 0.87

Chemical Structure| 70817-26-4

[ 70817-26-4 ]

(1-Phenyl-1H-pyrazol-4-yl)methanol

Similarity: 0.85

Chemical Structure| 98700-53-9

[ 98700-53-9 ]

1,5-Diphenyl-1H-pyrazole-4-carboxylic acid

Similarity: 0.83

Chemical Structure| 16078-71-0

[ 16078-71-0 ]

Ethyl 5-amino-1-phenyl-1H-pyrazole-4-carboxylate

Similarity: 0.81

Chemical Structure| 138907-73-0

[ 138907-73-0 ]

Ethyl 1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate

Similarity: 0.80

Carboxylic Acids

Chemical Structure| 16205-46-2

[ 16205-46-2 ]

Pyrazolo[1,5-a]pyridine-3-carboxylic acid

Similarity: 0.94

Chemical Structure| 16205-47-3

[ 16205-47-3 ]

7-Methylpyrazolo[1,5-a]pyridine-3-carboxylic acid

Similarity: 0.93

Chemical Structure| 31728-75-3

[ 31728-75-3 ]

1,5-Dimethyl-1H-pyrazole-4-carboxylic acid

Similarity: 0.86

Chemical Structure| 400858-54-0

[ 400858-54-0 ]

1-Ethylpyrazole-4-carboxylic Acid

Similarity: 0.85

Chemical Structure| 143803-93-4

[ 143803-93-4 ]

4-Methylpyrazolo[1,5-a]pyridine-3-carboxylic acid

Similarity: 0.85

Related Parent Nucleus of
[ 1134-50-5 ]

Pyrazoles

Chemical Structure| 54605-72-0

[ 54605-72-0 ]

1-Phenylpyrazole-4-carboxaldehyde

Similarity: 0.87

Chemical Structure| 31728-75-3

[ 31728-75-3 ]

1,5-Dimethyl-1H-pyrazole-4-carboxylic acid

Similarity: 0.86

Chemical Structure| 400858-54-0

[ 400858-54-0 ]

1-Ethylpyrazole-4-carboxylic Acid

Similarity: 0.85

Chemical Structure| 70817-26-4

[ 70817-26-4 ]

(1-Phenyl-1H-pyrazol-4-yl)methanol

Similarity: 0.85

Chemical Structure| 1014631-89-0

[ 1014631-89-0 ]

1-(Pyridin-3-yl)-1H-pyrazole-4-carboxylic acid

Similarity: 0.83