Home Cart Sign in  
Chemical Structure| 26095-36-3 Chemical Structure| 26095-36-3
Chemical Structure| 26095-36-3

5-(Morpholinomethyl)furan-2-carboxylic acid

CAS No.: 26095-36-3

4.5 *For Research Use Only !

Cat. No.: A191713 Purity: 95%

Change View

Size Price

USA Stock *0-1 Day

Global Stock *5-7 Days

In Stock
250mg ł§§¶ÊÊ Inquiry Inquiry
1g łÍʶÊÊ Inquiry Inquiry
5g łÇËó¶ÊÊ Inquiry Inquiry

  • 250mg

    ł§§¶ÊÊ

  • 1g

    łÍʶÊÊ

  • 5g

    łÇËó¶ÊÊ

In Stock

- +

  • 1-2 Day Shipping
  • High Quality
  • Technical Support Online Technical Q&A
Product Citations

Alternative Products

Product Details of [ 26095-36-3 ]

CAS No. :26095-36-3
Formula : C10H13NO4
M.W : 211.22
SMILES Code : O=C(C1=CC=C(CN2CCOCC2)O1)O
MDL No. :MFCD00455270
Boiling Point : No data available
InChI Key :NTMWPNLDMTVPBO-UHFFFAOYSA-N
Pubchem ID :580530

Safety of [ 26095-36-3 ]

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

Calculated chemistry of [ 26095-36-3 ] Show Less

Physicochemical Properties

Num. heavy atoms 15
Num. arom. heavy atoms 5
Fraction Csp3 0.5
Num. rotatable bonds 3
Num. H-bond acceptors 5.0
Num. H-bond donors 1.0
Molar Refractivity 55.64
TPSA ?

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

62.91 Ų

Lipophilicity

Log Po/w (iLOGP)?

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

1.68
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

-1.94
Log Po/w (WLOGP)?

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

0.28
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.

-0.35
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

1.07
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

0.15

Water Solubility

Log S (ESOL):?

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

0.02
Solubility 223.0 mg/ml ; 1.06 mol/l
Class?

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

Highly soluble
Log S (Ali)?

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

1.14
Solubility 2920.0 mg/ml ; 13.8 mol/l
Class?

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

Highly 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

-1.58
Solubility 5.53 mg/ml ; 0.0262 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.

-8.97 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

0.0
Bioavailability Score?

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

0.55

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)

2.55
 

Historical Records

Technical Information

Categories

Related Functional Groups of
[ 26095-36-3 ]

Carboxylic Acids

Chemical Structure| 1917-15-3

A126649 [1917-15-3]

5-Methylfuran-2-carboxylic acid

Similarity: 0.70

Chemical Structure| 13529-17-4

A141726 [13529-17-4]

5-Formylfuran-2-carboxylic acid

Similarity: 0.70

Chemical Structure| 6338-41-6

A295645 [6338-41-6]

5-Hydroxymethyl-2-furancarboxylic acid

Similarity: 0.70

Chemical Structure| 212197-74-5

A440341 [212197-74-5]

5-Cyanofuran-2-carboxylic acid

Similarity: 0.67

Chemical Structure| 1547645-87-3

A381342 [1547645-87-3]

5-(5-Methylfuran-2-yl)-1H-pyrrole-2-carboxylic acid

Similarity: 0.65

Related Parent Nucleus of
[ 26095-36-3 ]

Morpholines

Chemical Structure| 62642-62-0

A148042 [62642-62-0]

4-(Morpholinomethyl)benzoic acid

Similarity: 0.54

Chemical Structure| 868543-19-5

A473677 [868543-19-5]

2-Morpholin-4-ylmethylbenzoic acid

Similarity: 0.54

Chemical Structure| 6616-56-4

A129848 [6616-56-4]

2,5-Bis(morpholinomethyl)benzene-1,4-diol

Similarity: 0.51

Chemical Structure| 135072-15-0

A231409 [135072-15-0]

4-Benzylmorpholine-2-carboxylic acid hydrochloride

Similarity: 0.51

Chemical Structure| 29518-11-4

A183983 [29518-11-4]

4-Phenylmorpholin-3-one

Similarity: 0.50

Furans

Chemical Structure| 1917-15-3

A126649 [1917-15-3]

5-Methylfuran-2-carboxylic acid

Similarity: 0.70

Chemical Structure| 13529-17-4

A141726 [13529-17-4]

5-Formylfuran-2-carboxylic acid

Similarity: 0.70

Chemical Structure| 6338-41-6

A295645 [6338-41-6]

5-Hydroxymethyl-2-furancarboxylic acid

Similarity: 0.70

Chemical Structure| 212197-74-5

A440341 [212197-74-5]

5-Cyanofuran-2-carboxylic acid

Similarity: 0.67

Chemical Structure| 98331-10-3

A146508 [98331-10-3]

N-(tert-Butyl)furan-2-carboxamide

Similarity: 0.66