Structure of Sodium formate
CAS No.: 141-53-7
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The BI-3802 was designed by Boehringer Ingelheim and could be obtained free of charge through the Boehringer Ingelheim open innovation portal opnMe.com, associated with its negative control.
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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.
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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 |
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 |
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 |
40.13 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
-12.45 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
-0.2 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
-1.63 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
-1.13 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
-0.23 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
-3.13 |
Log S (ESOL):? ESOL: Topological method implemented from |
-0.14 |
Solubility | 49.8 mg/ml ; 0.732 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (Ali)? Ali: Topological method implemented from |
-0.19 |
Solubility | 44.3 mg/ml ; 0.651 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
0.97 |
Solubility | 639.0 mg/ml ; 9.4 mol/l |
Class? Solubility class: Log S scale |
Soluble |
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) |
Yes |
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) |
No |
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) |
No |
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) |
No |
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) |
No |
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) |
No |
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from |
-6.86 cm/s |
Lipinski? Lipinski (Pfizer) filter: implemented from |
0.0 |
Ghose? Ghose filter: implemented from |
None |
Veber? Veber (GSK) filter: implemented from |
0.0 |
Egan? Egan (Pharmacia) filter: implemented from |
0.0 |
Muegge? Muegge (Bayer) filter: implemented from |
2.0 |
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat |
0.55 |
PAINS? Pan Assay Interference Structures: implemented from |
0.0 alert |
Brenk? Structural Alert: implemented from |
1.0 alert: heavy_metal |
Leadlikeness? Leadlikeness: implemented from |
No; 1 violation:MW<1.0 |
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) |
1.07 |
* 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.
Yield | Reaction Conditions | Operation 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) |
Yield | Reaction Conditions | Operation 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). |
Yield | Reaction Conditions | Operation 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. |
A799464 [54451-24-0]
Lanthanum(III) carbonate xhydrate
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