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Chemical Structure| 3724-26-3 Chemical Structure| 3724-26-3

Structure of 3724-26-3

Chemical Structure| 3724-26-3

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CAS No.: 3724-26-3

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Product Citations

Product Citations

Henesey, Brian P ; Ingwer, Stephanie M ; Tracey, Hope S ; Obarow, Elizabeth G ; Holappa, Rachael E ; King, Adelaide M , et al.

Abstract: The formation of brown carbon (BrC) in aqueous atmospheric aerosols is well-documented and often attributed to aldehyde-ammonia reactions. However, many studies have focused on individual aldehyde precursors, overlooking the complex composition of organic aerosols, which comprise a diverse mix of organic and inorganic compounds. To address this, a complex BrC system was investigated by generating aqueous atmospheric aerosol mimics containing glyoxal (Gly), glycolaldehyde (GAld), and ammonium sulfate. Structural analysis using supercritical fluid chromatography?mass spectrometry (SFC-MS) showed that adjusting the Gly:GAld mole ratio leads to variations in the composition and abundance of BrC products formed. Notably, aromatic heterocycles (e.g., imidazoles and pyrazines) as well as acyclic carbonyl oligomers were identified to form at different concentrations depending on the Gly:GAld mole ratio. UV?visible spectroscopy analysis demonstrated that light absorption in these mixed Gly + GAld + AS systems cannot be modeled as a simple weighted average of the Gly:GAld mole ratio; observed changes in light absorbance can be explained by compositional changes in solution. These observations indicate that cross-reactions are occurring between the Gly and GAld in solution, potentially leading to changes in the physical properties of the aerosol. Given the thousands of reactive compounds found in atmospheric aerosol, these findings could have important implications for our understanding of organic reactions within the aerosol.

Keywords: Brown carbon ; carbonyl cross-reactions ; glyoxal ; glycolaldehyde ; pyrazines ; imidazoles

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Alternative Products

Product Details of [ 3724-26-3 ]

CAS No. :3724-26-3
Formula : C4H6N2O
M.W : 98.10
SMILES Code : OCC1=NC=CN1
MDL No. :MFCD06202766
InChI Key :ZOMATQMEHRJKLO-UHFFFAOYSA-N
Pubchem ID :566830

Safety of [ 3724-26-3 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H332-H335
Precautionary Statements:P280-P305+P351+P338-P310

Computational Chemistry of [ 3724-26-3 ] Show Less

Physicochemical Properties

Num. heavy atoms 7
Num. arom. heavy atoms 5
Fraction Csp3 0.25
Num. rotatable bonds 1
Num. H-bond acceptors 2.0
Num. H-bond donors 2.0
Molar Refractivity 24.72
TPSA ?

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

48.91 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

0.74
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

-0.79
Log Po/w (WLOGP)?

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

-0.25
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.

-1.35
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

0.9
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.

-0.41
Solubility 37.9 mg/ml ; 0.386 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.

0.24
Solubility 171.0 mg/ml ; 1.74 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

-0.98
Solubility 10.2 mg/ml ; 0.104 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.

-7.46 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)

 1.41

Application In Synthesis of [ 3724-26-3 ]

* 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.

  • Upstream synthesis route of [ 3724-26-3 ]

[ 3724-26-3 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 10111-08-7 ]
  • [ 3724-26-3 ]
YieldReaction ConditionsOperation in experiment
78% at 5 - 20℃; for 3 h; To a solution of compound 1 H-imidazole-2-carbaldehyde (5g, 52.08 mmol) in MeOH (50 mL) was added sodium borohydride (3.93g, 104.16 mmol) portion-wise, at 5 00, and the reaction mixture was allowed to stir at RT for 3h. The reaction mixture was quenched with brine (25 mL) and concentrated in vacuo. The crude compound was purified by silica gel column chromatography eluting with 10percent MeOH/CHCI3) to obtain (1H-imidazol-2-yl)-methanol as a pale yellow solid (4g, 78percent).R:0.1 (10percent MeOH/CHCI3).1H NMR (400MHz, CD3OD): O 6.97 (5, 2H), 4.61 (5, 2H).
51% With sodium tetrahydroborate In methanol at 20℃; for 1 h; Inert atmosphere To a solution of 2-imidazolecarboxyaldehyde (18-1) (1.92 g, 20 mmol, 1.0 eq.) was suspended in methanol (30 ml), NaBH4 (1.52g, 40 mmol, 2.0 eq.) was added portion-wise. The reaction mixture was stirred at room temperature for 1 h under N2. It was quenched with 5 ml of brine. The solvent was removed and the solid was purified with silica gel column chromatography (DCM : MeOH = 20: 1) to afford 18-2 as a white solid. (1.0g, Yield: 51percent).
51% at 20℃; for 1 h; Inert atmosphere Compound 26-2 (0449) To a solution of 2-imidazolecarboxyaldehyde (26-1) (1.92 g, 20 mmol, 1.0 eq) was suspended in methanol (30 mL), NaBH4 (1.52 g, 40 mmol, 2.0 eq) was added portion-wise. The reaction mixture was stirred at room temperature for 1 h under N2. It was quenched with 5 mL of brine. The solvent was removed and the solid was purified with silica gel column chromatography (DCM:MeOH=20:1) to afford a white solid. (1.0 g, Yield: 51percent).
45.2% With sodium tetrahydroborate In methanol; dichloromethane Part A
Preparation 2-hydroxymethyl-1H-imidazole
2-Imidazolecarboxyaldehyde (5.0 g, 52.0 mmol) was suspended in 200 mL of methanol. NaBH4 (3.95 g, 0.10 mol) was added portion-wise.
The reaction mixture was stirred at room temperature for 1 h under N2.
It was quenched with 10 mL of brine.
The solvent was removed.
The solid was washed with 5percent MeOH in CH2Cl2.
The inorganic solid was filtered off.
The filtrate was concentrated and chromatographed with 5percent MeOH in CH2Cl2 to give 2.32 g off-white solid (45.2percent yield).
1H NMR (DMSO-d6): δ 6.86 (s, 2H), 4.40 (s, 2H).

References: [1] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 3, p. 827 - 833.
[2] Patent: WO2015/36759, 2015, A1, . Location in patent: Page/Page column 200.
[3] Journal of Organic Chemistry, 2010, vol. 75, # 10, p. 3208 - 3213.
[4] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 19, p. 5849 - 5853.
[5] Patent: US9138427, 2015, B2, . Location in patent: Page/Page column 302.
[6] Journal of Medicinal Chemistry, 2005, vol. 48, # 6, p. 1729 - 1744.
[7] Patent: US2003/144287, 2003, A1, .
[8] Biological and Pharmaceutical Bulletin, 1998, vol. 21, # 9, p. 958 - 963.
[9] Journal of Medicinal Chemistry, 2004, vol. 47, # 15, p. 3707 - 3709.
  • 2
  • [ 288-32-4 ]
  • [ 50-00-0 ]
  • [ 3724-26-3 ]
References: [1] Medicinal Chemistry Research, 2012, vol. 21, # 10, p. 3035 - 3042,8.
  • 3
  • [ 935862-80-9 ]
  • [ 3724-26-3 ]
References: [1] Chemistry - A European Journal, 2013, vol. 19, # 34, p. 11301 - 11309.
  • 4
  • [ 5376-10-3 ]
  • [ 3724-26-3 ]
References: [1] Journal of the American Chemical Society, 1949, vol. 71, p. 383,384.
 

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