Home Cart 0 Sign in  
X

[ CAS No. 127717-18-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 127717-18-4
Chemical Structure| 127717-18-4
Chemical Structure| 127717-18-4
Structure of 127717-18-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 127717-18-4 ]

Related Doc. of [ 127717-18-4 ]

Alternatived Products of [ 127717-18-4 ]

Product Details of [ 127717-18-4 ]

CAS No. :127717-18-4 MDL No. :MFCD12405113
Formula : C10H10N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :SRCMADUBXYBMGV-UHFFFAOYSA-N
M.W : 190.20 Pubchem ID :14642208
Synonyms :

Calculated chemistry of [ 127717-18-4 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.2
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.44
TPSA : 43.6 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) : -6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.32
Log Po/w (XLOGP3) : 1.28
Log Po/w (WLOGP) : 1.43
Log Po/w (MLOGP) : 1.61
Log Po/w (SILICOS-IT) : 1.22
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) : -2.17
Solubility : 1.29 mg/ml ; 0.00677 mol/l
Class : Soluble
Log S (Ali) : -1.8
Solubility : 3.05 mg/ml ; 0.016 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.55
Solubility : 0.534 mg/ml ; 0.00281 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 127717-18-4 ]

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

Application In Synthesis of [ 127717-18-4 ]

* 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 [ 127717-18-4 ]

[ 127717-18-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 55899-02-0 ]
  • [ 922-67-8 ]
  • [ 127717-19-5 ]
  • [ 127717-18-4 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1989, vol. 26, p. 1739 - 1745
[2] Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 21, p. 6122 - 6126
  • 2
  • [ 55899-02-0 ]
  • [ 922-67-8 ]
  • [ 127717-19-5 ]
  • [ 127717-18-4 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1989, vol. 26, p. 1739 - 1745
[2] Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 21, p. 6122 - 6126
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 127717-18-4 ]

Esters

Chemical Structure| 936637-97-7

[ 936637-97-7 ]

Methyl 5-formylpyrazolo[1,5-a]pyridine-3-carboxylate

Similarity: 0.96

Chemical Structure| 99446-50-1

[ 99446-50-1 ]

Dimethyl pyrazolo[1,5-a]pyridine-3,5-dicarboxylate

Similarity: 0.95

Chemical Structure| 51135-70-7

[ 51135-70-7 ]

Ethyl 5-methylpyrazolo[1,5-a]pyridine-3-carboxylate

Similarity: 0.95

Chemical Structure| 127717-19-5

[ 127717-19-5 ]

Methyl 4-methylpyrazolo[1,5-a]pyridine-3-carboxylate

Similarity: 0.94

Chemical Structure| 1092351-82-0

[ 1092351-82-0 ]

Methyl 1-methyl-1H-indazole-5-carboxylate

Similarity: 0.90

Related Parent Nucleus of
[ 127717-18-4 ]

Other Aromatic Heterocycles

Chemical Structure| 936637-97-7

[ 936637-97-7 ]

Methyl 5-formylpyrazolo[1,5-a]pyridine-3-carboxylate

Similarity: 0.96

Chemical Structure| 99446-50-1

[ 99446-50-1 ]

Dimethyl pyrazolo[1,5-a]pyridine-3,5-dicarboxylate

Similarity: 0.95

Chemical Structure| 51135-70-7

[ 51135-70-7 ]

Ethyl 5-methylpyrazolo[1,5-a]pyridine-3-carboxylate

Similarity: 0.95

Chemical Structure| 127717-19-5

[ 127717-19-5 ]

Methyl 4-methylpyrazolo[1,5-a]pyridine-3-carboxylate

Similarity: 0.94

Chemical Structure| 16205-46-2

[ 16205-46-2 ]

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

Similarity: 0.91