Home Cart Sign in  
Chemical Structure| 298-14-6 Chemical Structure| 298-14-6

Structure of Potassium hydrogen carbonate
CAS No.: 298-14-6

Chemical Structure| 298-14-6

*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 [ 298-14-6 ]

CAS No. :298-14-6
Formula : CHKO3
M.W : 100.12
SMILES Code : OC([O-])=O.[K+]
MDL No. :MFCD00011402
InChI Key :TYJJADVDDVDEDZ-UHFFFAOYSA-M
Pubchem ID :516893

Safety of [ 298-14-6 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H335
Precautionary Statements:P261-P280-P305+P351+P338

Computational Chemistry of [ 298-14-6 ] Show Less

Physicochemical Properties

Num. heavy atoms 5
Num. arom. heavy atoms 0
Fraction Csp3 0.0
Num. rotatable bonds 0
Num. H-bond acceptors 3.0
Num. H-bond donors 1.0
Molar Refractivity 8.71
TPSA ?

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

60.36 Ų

Lipophilicity

Log Po/w (iLOGP)?

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

0.0
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

-0.13
Log Po/w (WLOGP)?

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

-1.11
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.

-1.6
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

-0.66

Water Solubility

Log S (ESOL):?

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

-0.38
Solubility 41.8 mg/ml ; 0.418 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.

-0.68
Solubility 20.7 mg/ml ; 0.207 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

1.49
Solubility 3090.0 mg/ml ; 30.8 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.

-7.0 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.

0.56

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)

2.25

Application In Synthesis of [ 298-14-6 ]

* 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 [ 298-14-6 ]

[ 298-14-6 ] Synthesis Path-Downstream   1~7

  • 2
  • [ 95-20-5 ]
  • [ 298-14-6 ]
  • [ 63176-44-3 ]
  • 3
  • [ 880-78-4 ]
  • [ 298-14-6 ]
  • [ 1193-24-4 ]
  • 4,6-bis(4-nitro-3-hydroxy-2,5,6-trifluorophenoxy)pyrimidine [ No CAS ]
YieldReaction ConditionsOperation in experiment
94% With hydrogenchloride; potassium carbonate; In nitrogen; water; dimethyl sulfoxide; ethyl acetate; EXAMPLE 5 Preparation of 4,6-bis(4-nitro-3-hydroxy-2,5,6-trifluorophenoxy)pyrimidine STR12 11.2 g of <strong>[1193-24-4]4,6-dihydroxypyrimidine</strong> (0.1 mol) and 42.6 g of pentafluoronitrobenzene (0.2 mol) are dissolved in 400 ml of dimethyl sulfoxide in a 2 l three-neck flask fitted with nitrogen inlet and stirrer. 60 g of potassium carbonate (0.43 mol) are added in portions to the solution. The mixture is then stirred at room temperature for 24 hours and then heated in a temperature-controllable oil bath at 60 C. for 4 hours and, after the addition of 30 g of potassium hydrogen-carbonate (0.3 mol), for a further 6 hours. The reaction solution is then allowed to cool to room temperature, and the residue is filtered off via a Buchner funnel. After 500 ml of water and 300 ml of ethyl acetate has been added, concentrated hydrochloric acid is added drop wise until the solution is acidic. The organic phase is then washed three times with water, dried over sodium sulfate and evaporated to half in a rotary evaporator. After 2 days, the precipitated orange-brown crystals are filtered off, washed with petrol ether and dried for 48 hours under nitrogen at 40 C./10 mbar in a vacuum drying cabinet (yield: 94%). Characterization: Mass spectrum: molecular peak at 494
  • 4
  • [ 298-14-6 ]
  • [ 4773-96-0 ]
  • [ 1158716-92-7 ]
  • [ 1158716-92-7 ]
YieldReaction ConditionsOperation in experiment
In methanol; water;Product distribution / selectivity; Example 5: Preparation of <strong>[4773-96-0]mangiferin</strong> monopotassiumMangiferin 42.2(0. lmol) is suspended in the mixture of water 1000ml and methanol 1000ml in reactor ,mixing round adequately. Potassium bicarbonate 10.0g(0. lmol) is dissolved in water , the concentration is 0.1 %( w/v) . The solution of potassium bicarbonate is added slowly into the <strong>[4773-96-0]mangiferin</strong> suspended solution while mixing round until the solution is clear , then the reaction solution is filtrated, appropriate quantity ethanol-dichloroform (7: 1 v/v) is added into the reaction solution, mixing round adequately . A lot of deposition is come into being , the reaction solution is filtrated to get the depositon, the solid substance is heated up no excess 60 C to dry .The yellow substance is <strong>[4773-96-0]mangiferin</strong> monopotassium . Its weight is 31.7g, the productivity is 75%. The purity of <strong>[4773-96-0]mangiferin</strong> monopotassium is 98.7% detected by HPLC.
  • 5
  • [ 298-14-6 ]
  • [ 108-46-3 ]
  • [ 19829-74-4 ]
YieldReaction ConditionsOperation in experiment
72% at 210℃; for 3h;Sealed tube; Resorcinol (1.1g, 10 mmol) and anhydrous potassium bicarbonate (2.5g, 25 mmol) was mixed in a closed pyrex tube and heated at 210 C for 3 hours. Then mixture was cooled to room temperature and treated with water (50 ml). The resulting dark brown solution was transferred in to a 250 ml erlenmeyer flask and treated with conc. HCl dropwise slowly while occasional cooling and stirring. Conc. HCl addition was stopped upon disappearance of bubbling from the solution. This solution was allowed to settle overnight and yellow colored solid product formed in the bottom of the flask was collected by vacuum filtration. Crude product was recrystallized with 1000 ml of boiling water and 0.79 g (72percent) of the crystalline yellow product 7 was obtained.
  • 7
  • [ 298-14-6 ]
  • [ 120-80-9 ]
  • [ 19829-72-2 ]
 

Historical Records

Categories

Similar Product of
[ 298-14-6 ]

Chemical Structure| 183065-36-3

A1267866 [183065-36-3]

Potassium Bicarbonate-13C

Reason: Stable Isotope