Home Cart Sign in  
Chemical Structure| 13096-31-6 Chemical Structure| 13096-31-6

Structure of 13096-31-6

Chemical Structure| 13096-31-6

*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 [ 13096-31-6 ]

CAS No. :13096-31-6
Formula : C6H11NO3
M.W : 145.16
SMILES Code : O=C(C1NCC(O)CC1)O
MDL No. :MFCD08694639
InChI Key :RKEYKDXXZCICFZ-UHFFFAOYSA-N
Pubchem ID :151730

Safety of [ 13096-31-6 ]

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

Computational Chemistry of [ 13096-31-6 ] Show Less

Physicochemical Properties

Num. heavy atoms 10
Num. arom. heavy atoms 0
Fraction Csp3 0.83
Num. rotatable bonds 1
Num. H-bond acceptors 4.0
Num. H-bond donors 3.0
Molar Refractivity 38.49
TPSA ?

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

69.56 Ų

Lipophilicity

Log Po/w (iLOGP)?

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

0.81
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

-2.81
Log Po/w (WLOGP)?

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

-1.2
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.

-3.07
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

-0.44
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

-1.34

Water Solubility

Log S (ESOL):?

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

1.1
Solubility 1810.0 mg/ml ; 12.5 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.

1.9
Solubility 11600.0 mg/ml ; 80.2 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

0.36
Solubility 336.0 mg/ml ; 2.32 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.

-9.18 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

2.0
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)

2.31

Application In Synthesis of [ 13096-31-6 ]

* 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 [ 13096-31-6 ]

[ 13096-31-6 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 15069-92-8 ]
  • [ 13096-31-6 ]
YieldReaction ConditionsOperation in experiment
100% With 10 wt% Pd(OH)2 on carbon; hydrogen; In methanol; water; at 65.0℃; under 26252.6 Torr; for 24.0h;Autoclave; The compound XII (350.00g, 2 . 516 muM, 1 . 0eq.) soluble in water/methanol (5L/1L) in, addingPd (OH) 2/C(50.00g),put into the autoclave, accessH2(3.5MPa),65Creaction 24h. LC - Ms detecting raw material disappears, the locating, filtering, the filtrate is concentrated with toluene several times and for water gets brown liquid 365.22g, directly cast a step, the yield (theoretical): 100%.
With palladium 10% on activated carbon; hydrogen; acetic acid; In water; at 50.0℃; under 2585.81 Torr; for 12.0h; To a solution of 410 5-hydroxypyridine-2-carboxylic acid (60 g, 431 mmol, 1 eq.) in 411 AcOH (200 mL)/53 H2O (600 mL) was added wet 412 Pd/C (2 g, 10% content) under N2. The suspension was degassed under vacuum and purged with H2 several times. The mixture was stirred under H2 (50 psi) at 50 C. for 12 hrs, then filtered and concentrated to give 413 5-hydroxypiperidine-2-carboxylic acid (62.61 g, crude) as a yellow oil. ESI [M+H]=146.5
  • 2
  • optically inactive 5-methoxy-piperidine-2-carboxylic acid-hydrochloride [ No CAS ]
  • [ 13096-31-6 ]
  • 3
  • [ 13096-31-6 ]
  • 1-(3-mercaptopropanoyl)-5-hydroxy-L-pipecolic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
EXAMPLE 23 1-(3-Mercaptopropanoyl)-5-Hydroxy-L-Pipecolic Acid By substituting <strong>[13096-31-6]5-hydroxy-L-pipecolic acid</strong> for L-proline in procedure of Example 13 and then treating the product by the Procedure A of Example 18, 1-(3-benzoylthiopropanoyl)-5-hydroxy-L-pipecolic, and 1-(3-mercaptopropanoyl)-<strong>[13096-31-6]5-hydroxy-L-pipecolic acid</strong> are obtained.
EXAMPLE 23 1-(3-Mercaptopropanoyl)-5-Hydroxy-L-Pipecolic Acid By substituting <strong>[13096-31-6]5-hydroxy-L-pipecolic acid</strong> for L-proline in the procedure of Example 13 and then treating the product by the Procedure A of Example 18, 1-(3-benzoylthiopropanoyl)-5-hydroxy-L-pipecolic, and 1-(3-mercaptopropanoyl)-<strong>[13096-31-6]5-hydroxy-L-pipecolic acid</strong> are obtained.
  • 4
  • [ 13096-31-6 ]
  • C30H37NO5SSi [ No CAS ]
  • 5
  • [ 13096-31-6 ]
  • C14H19NO5S [ No CAS ]
  • 6
  • [ 13096-31-6 ]
  • C20H33NO5SSi [ No CAS ]
  • 7
  • [ 67-56-1 ]
  • [ 13096-31-6 ]
  • C7H13NO3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With thionyl chloride; for 2.0h;Cooling with ice; Reflux; The upper step of the product (365.22g, 2 . 516 muM, 1 . 0eq.) dissolved in MeOH (3000 ml) in. under the ice-bath adds by dropsSOCl2(448.99g, 3.774mol, 1.5eq.)dropping process temperature can be raised to reflux, then completing, reflux 2h. LC - Ms detection reaction is complete; reducing pressure and solvent, a brown yellow liquid 489.81g, yield (theoretical): 100%. The crude product directly into the next step.
  • 8
  • [ 24424-99-5 ]
  • [ 13096-31-6 ]
  • 1-tert-butoxycarbonyl-5-hydroxypiperidine-2-carboxylic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; In 1,4-dioxane; at 25.0℃; for 18.0h; To a mixture of 413 <strong>[13096-31-6]5-hydroxypiperidine-2-carboxylic acid</strong> (62 g, 427.13 mmol, 1 eq.) and Boc2O (102.54 g, 469.84 mmol, 107.94 mL, 1.1 eq.) in 46 dioxane (500 mL) was added 358 NaOH (34.17 g, 854.25 mmol, 2 eq.) and the mixture was stirred at 25 C. for 18 hrs. The mixture was then concentrated to remove dioxane and the pH was adjusted to 2-3 by addition of 1N HCl solution. The aqueous phase was extracted with 2-Me-THF (500 mL*3). The combined organic layers was dried over Na2SO4, filtered and concentrated to give 415 1-tert-butoxycarbonyl-<strong>[13096-31-6]5-hydroxy-piperidine-2-carboxylic acid</strong> (40 g, crude) as yellow oil. ESI [M+Na]=267.9
 

Historical Records

Technical Information

Categories