Home Cart Sign in  
Chemical Structure| 126674-95-1 Chemical Structure| 126674-95-1

Structure of 126674-95-1

Chemical Structure| 126674-95-1

*Storage: {[sel_prStorage]}

*Shipping: {[sel_prShipping]}

,{[proInfo.pro_purity]}

4.5 *For Research Use Only !

{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]} Purity: {[proInfo.pro_purity]}

Change View

Size Price VIP Price

US Stock

Global Stock

In Stock
{[ item.pr_size ]} Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]}

US Stock: ship in 0-1 business day
Global Stock: ship in 5-7 days

  • {[ item.pr_size ]}

In Stock

- +

Please Login or Create an Account to: See VIP prices and availability

US Stock: ship in 0-1 business day
Global Stock: ship in 2 weeks

  • 1-2 Day Shipping
  • High Quality
  • Technical Support
Product Citations

Alternative Products

Product Details of [ 126674-95-1 ]

CAS No. :126674-95-1
Formula : C6H8N2O3
M.W : 156.14
SMILES Code : O=C(C1=CC(OC)=NN1C)O
MDL No. :MFCD13175003
InChI Key :SFSQKEJNNYYLKZ-UHFFFAOYSA-N
Pubchem ID :45082184

Safety of [ 126674-95-1 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Computational Chemistry of [ 126674-95-1 ] Show Less

Physicochemical Properties

Num. heavy atoms 11
Num. arom. heavy atoms 5
Fraction Csp3 0.33
Num. rotatable bonds 2
Num. H-bond acceptors 4.0
Num. H-bond donors 1.0
Molar Refractivity 36.94
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

64.35 Ų

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

1.39
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

0.4
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

0.13
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

-0.18
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-0.29
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

0.29

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-1.26
Solubility 8.49 mg/ml ; 0.0544 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-1.32
Solubility 7.51 mg/ml ; 0.0481 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-0.28
Solubility 81.2 mg/ml ; 0.52 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

No
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-6.97 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

1.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.56

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

2.17

Application In Synthesis of [ 126674-95-1 ]

* 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.

  • Downstream synthetic route of [ 126674-95-1 ]
 

Historical Records

Technical Information

Categories

Related Functional Groups of
[ 126674-95-1 ]

Ethers

Chemical Structure| 55781-86-7

A172645 [55781-86-7]

Methyl 3-methoxy-1-methyl-1H-pyrazole-5-carboxylate

Similarity: 0.97

Chemical Structure| 1378695-64-7

A158069 [1378695-64-7]

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

Similarity: 0.65

Chemical Structure| 102908-37-2

A415135 [102908-37-2]

1-(2-Methoxyphenyl)-1H-pyrazole

Similarity: 0.63

Chemical Structure| 909717-95-9

A130109 [909717-95-9]

Ethyl 4-methoxypyrazolo[1,5-a]pyridine-3-carboxylate

Similarity: 0.62

Chemical Structure| 20187-55-7

A625280 [20187-55-7]

2-((1-Benzyl-1H-indazol-3-yl)oxy)acetic acid

Similarity: 0.61

Carboxylic Acids

Chemical Structure| 16034-46-1

A120274 [16034-46-1]

1-Methyl-1H-pyrazole-5-carboxylic acid

Similarity: 0.87

Chemical Structure| 3950-18-3

A259264 [3950-18-3]

3-Hydroxy-1-phenyl-1H-pyrazole-5-carboxylic acid

Similarity: 0.86

Chemical Structure| 400755-43-3

A246698 [400755-43-3]

1-Ethyl-1H-pyrazole-5-carboxylic acid

Similarity: 0.84

Chemical Structure| 5744-56-9

A118358 [5744-56-9]

1,3-Dimethyl-1H-pyrazole-5-carboxylic acid

Similarity: 0.79

Chemical Structure| 50920-65-5

A139361 [50920-65-5]

1-Ethyl-3-methyl-1H-pyrazole-5-carboxylic acid

Similarity: 0.77

Related Parent Nucleus of
[ 126674-95-1 ]

Pyrazoles

Chemical Structure| 55781-86-7

A172645 [55781-86-7]

Methyl 3-methoxy-1-methyl-1H-pyrazole-5-carboxylate

Similarity: 0.97

Chemical Structure| 17827-60-0

A317163 [17827-60-0]

Methyl 1-methyl-1H-pyrazole-5-carboxylate

Similarity: 0.90

Chemical Structure| 197079-26-8

A250535 [197079-26-8]

Ethyl 1-methyl-1H-pyrazole-5-carboxylate

Similarity: 0.87

Chemical Structure| 16034-46-1

A120274 [16034-46-1]

1-Methyl-1H-pyrazole-5-carboxylic acid

Similarity: 0.87

Chemical Structure| 3950-18-3

A259264 [3950-18-3]

3-Hydroxy-1-phenyl-1H-pyrazole-5-carboxylic acid

Similarity: 0.86