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Chemical Structure| 141-53-7 Chemical Structure| 141-53-7

Structure of Sodium formate
CAS No.: 141-53-7

Chemical Structure| 141-53-7

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Product Citations

Han, Guanqun ;

Abstract: Mankind's sustainable development not only requires the capture and conversion of renewable energies but also necessitates the production of chemical goods from renewable carbon sources. Biomass is the only accessible and renewable carbon source. One major class of biomass is degradative small molecules, among which 5-hydroxymethylfurfural (HMF) is considered as a platform chemical and it can serve as a starting material to produce various upgrading compounds, eg, the oxidation products, 2, 5-furan dicarboxylic acid (FDCA), and 2, 5-diformylfuran (DFF), can act as biopolymer precursors. In this dissertation, we successfully demonstrated that ultrathin Ni/CdS nanosheets can be efficient photocatalyst to produce value-added bioproducts (eg, furoic acid, DFF, and FDCA) from biomass-derived molecules. Even more desirable is that the oxidative biomass upgrading can be integrated with H2 production.

Purchased from AmBeed: ; ; ; ; ; ;

Alternative Products

Product Details of [ 141-53-7 ]

CAS No. :141-53-7
Formula : CHNaO2
M.W : 68.01
SMILES Code : O=C[O-].[Na+]
MDL No. :MFCD00013101
InChI Key :HLBBKKJFGFRGMU-UHFFFAOYSA-M
Pubchem ID :2723810

Safety of [ 141-53-7 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H315-H319-H335
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501

Computational Chemistry of [ 141-53-7 ] Show Less

Physicochemical Properties

Num. heavy atoms 4
Num. arom. heavy atoms 0
Fraction Csp3 0.0
Num. rotatable bonds 0
Num. H-bond acceptors 2.0
Num. H-bond donors 0.0
Molar Refractivity 7.14
TPSA ?

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

40.13 Ų

Lipophilicity

Log Po/w (iLOGP)?

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

-12.45
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

-0.2
Log Po/w (WLOGP)?

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

-1.63
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.

-1.13
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

-0.23
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

-3.13

Water Solubility

Log S (ESOL):?

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

-0.14
Solubility 49.8 mg/ml ; 0.732 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.

-0.19
Solubility 44.3 mg/ml ; 0.651 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

0.97
Solubility 639.0 mg/ml ; 9.4 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

Low
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

Yes
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.

-6.86 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

1.0 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)

1.07

Application In Synthesis of [ 141-53-7 ]

* 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 [ 141-53-7 ]

[ 141-53-7 ] Synthesis Path-Downstream   1~10

  • 2
  • [ 123-75-1 ]
  • [ 141-53-7 ]
  • [ 59378-87-9 ]
  • [ 56-40-6 ]
  • [ 609-36-9 ]
  • 3
  • [ 141-53-7 ]
  • sodium-salt of 4-ethyl-pyridine-3-sulfonic acid [ No CAS ]
  • [ 52830-20-3 ]
  • 4
  • [ 141-53-7 ]
  • [ 1421-65-4 ]
  • [ 57085-16-2 ]
  • 5
  • [ 50-00-0 ]
  • [ 923035-05-6 ]
  • [ 141-53-7 ]
  • [ 123441-03-2 ]
YieldReaction ConditionsOperation in experiment
Example 8; Obtaining (S)-N-ethyl-3-[1-(dimethylamino)ethyl]-N-methylphenylcarbamate [Rivastigmine] 2.5 mL of 98% formic acid, 0.4 g of sodium formiate and 1 mL of 37% formaldehyde aqueous solution are added to 0.5 g of the compound of formula (II) [Example 7]. The mixture is heated under reflux and maintained at this temperature until the end of the reaction. It is processed by adding 5 mL of methylene chloride and the mixture is adjusted to pH 8.7. The separated organic phase is distilled until obtaining a residue that is purified by column chromatography and is identified as the desired product. 1H NMR: delta 1.15-1.2 (2*t, 3H, N-CH2-CH3) ; delta 1.3 (d, 3H, -CH-CH3) ; delta 2.2 (s, 6H, N-CH3); delta 2.96-3.04 (2*s, 3H, OCN-CH3); 3.2 (q, 1H, -CH-CH3) ; delta 3.36-3. 44 (2*q, 2H, N-CH2-CH3) ; delta 6.96 (d, 1H, Ar-H); delta 7.05 (s, 1H, Ar-H); delta 7.10 (d, 1H, Ar-H); delta 7.3 (t, 1H, Ar-H)
  • 6
  • [ 7343-34-2 ]
  • zinc(II) nitrate hexahydrate [ No CAS ]
  • [ 7664-39-3 ]
  • [ 141-53-7 ]
  • [ 124-40-3 ]
  • [ 1146622-17-4 ]
  • [Zn(3,5-dimethyl-1,2,4-triazolato)(formate)]*0.167Me2NH*0.25H2O [ No CAS ]
  • 7
  • [ 7343-34-2 ]
  • zinc(II) nitrate hexahydrate [ No CAS ]
  • [ 7664-39-3 ]
  • [ 141-53-7 ]
  • [ 124-40-3 ]
  • [ 1146622-17-4 ]
  • [Zn(3,5-dimethyl-1,2,4-triazolato)(formate)]*0.167Me2NH*0.25H2O [ No CAS ]
  • 8
  • [ 141-53-7 ]
  • [ 121148-00-3 ]
  • C12H20N2O5 [ No CAS ]
  • 9
  • [ 7343-34-2 ]
  • zinc(II) nitrate hexahydrate [ No CAS ]
  • [ 141-53-7 ]
  • [Zn4(dmtz)3(OH)3(formate)](NO3)}n [ No CAS ]
YieldReaction ConditionsOperation in experiment
62% With dimethyl amine; In water; at 120℃; for 72h;Autoclave; High pressure; A mixture of Zn(NO3)2·6H2O (60 mg, 0.2 mmol), HCOONa·2H2O (14 mg, 0.1 mmol), Hdmtz(19 mg, 0.2 mmol), an aqueous dimethylamine solution (0.3 mmol, 33percent), and H2O (3 ml) was placed in a Teflon-linedstainless steel vessel (12 ml), heated at 120 °C for 72 h, and then cooled to room temperature at a rate of 5 °C/h. Colorlessblock crystals of 1 were collected by filtration, washed with water, and dried in air to afford 22 mg (62percent based on Zn) of theproduct. Anal. calcd. for C13H22N10O8Zn4 (percent): C 22.06, H 3.13, N 19.79. Found (percent): C 22.12, H 3.09, N, 19.82. IR(KBr, cm?1): 3476(m), 1612(s), 1527(m), 1451(m), 1385(m), 1340(m), 1129(w), 1036(w), 881(w), 772(w), 700(w), 546(m).
  • 10
  • [ 141-53-7 ]
  • [ 146014-66-6 ]
  • [ 1379337-67-3 ]
YieldReaction ConditionsOperation in experiment
77% In methanol; dimethyl sulfoxide; at 80℃;Inert atmosphere; A dry and argon-flushed Schlenck-tube equipped with a magnetic stirrer and a septum was charged with a solution of 3 (1.0 g, 3.57 mmol) in dimethylsulfoxide (4 mL) and a solution of sodium methanoate in methanol (5.4 M, 1mL, 5.4 mmol) was added dropwise. The reaction mixture was stirred overnight at 80 C and was hydrolysed with water (20 mL). The mixture was extracted with EtOAc (3 x 30 mL), the organic phases were combined, washed with water (3 x 50 mL), brine (50 mL), dried over MgSO4, filtered and the solvent was evaporated under reduced pressure to afford the ester 5 (800 mg, 77%) as yellow oil.
 

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