Home Cart Sign in  
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 617-84-5 Chemical Structure| 617-84-5

Structure of N,N-Diethylformamide
CAS No.: 617-84-5

Chemical Structure| 617-84-5

*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

Product Citations

Tonsel-White, Elizabeth A ;

Abstract: The synthesis of two cobalt(II) complexes: the novel complex [Co(phen)3]2[Co(pytc)2]•16.25H2O 1 and the previously reported [Co(bpy)3](OH)2•7H2O 2, along with a cobalt(II/III)-containing MOF, Co-PPF2, previously reported as well, was achieved. These complexes were characterized by elemental analysis, X-ray crystallography, microscopy, conductivity measurements, TGA, SEM, CV , and UV-visible , and FTIR spectroscopies. From the CV scan rates, diffusion coefficients for complexes 1 and 2 were determined to be 1.0 × 10−6 cm2 s-1 and 4.8 × 10−7 cm2 s-1. Electrocatalytic studies with complexes 1 and 2 revealed insights into the mechanistic aspects of hydrogen evolution and the influence of acid strength on catalytic performance utilizing p-cyanoanilinium tetrafluoroborate, p-toluenesulfonic acid monohydrate, trifluoroacetic acid, and acetic acid by using DMSO and DMF:H2O (90:10, v/v). Under homogeneous photocatalytic conditions, the maximum turnover frequency (TOFmax) for complex 1 was 1118 min-1 in DMF:H2O (90:10, v/v) and 1038 min-1 in DMF:H2O (50:50, v/v), with turnover numbers (TON) of 41 and 16, respectively. Meanwhile, under heterogeneous photocatalytic conditions, Co-PPF2 exhibited a TOFmax of 2361 min-1 and a TON of 60 in DMF:H2O (50:50, v/v). The reduction of sodium bromate (NaBrO3) by [Co(dmgBF2)2(OH2)2] (where dmgBF2 = difluoroboryldimethylglyoximato) was investigated in hydrochloric and nitric acids. Analytical studies were carried out via gravimetric analysis and UV-visible spectrophotometry. In the gravimetric analysis, a 0.100 M AgNO3 solution was added to the HCl-acidified reaction mixture, forming a precipitate of AgX (X = halide). The gravimetric analysis proved that sodium bromate was reduced to from quantitative amounts of sodium bromide in the presence of hydrochloric acid. Through simulated stoichiometric calculations, the amount of AgBr that precipitated gave a yield of 98 ± 1%. Biochar was used to sequester the complex from the reaction mixture and to neutralize the acidic media. The UV-visible data confirmed the sequestration of the complex from the reaction mixture after exposure to the biochar. The collected pH data proved a direct relationship between pH and the amount of biochar used in the form of a titration curve. These findings demonstrate the efficiency of using biochar in the sequestration and neutralization process.

Purchased from AmBeed:

Alternative Products

Product Details of [ 617-84-5 ]

CAS No. :617-84-5
Formula : C5H11NO
M.W : 101.15
SMILES Code : O=CN(CC)CC
MDL No. :MFCD00003287
InChI Key :SUAKHGWARZSWIH-UHFFFAOYSA-N
Pubchem ID :12051

Safety of [ 617-84-5 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H225-H315-H319-H335
Precautionary Statements:P261-P305+P351+P338
Class:3
UN#:1993
Packing Group:

Computational Chemistry of [ 617-84-5 ] Show Less

Physicochemical Properties

Num. heavy atoms 7
Num. arom. heavy atoms 0
Fraction Csp3 0.8
Num. rotatable bonds 3
Num. H-bond acceptors 1.0
Num. H-bond donors 0.0
Molar Refractivity 29.63
TPSA ?

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

20.31 Ų

Lipophilicity

Log Po/w (iLOGP)?

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

1.67
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

0.47
Log Po/w (WLOGP)?

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

0.48
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.

0.89
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

0.06
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

0.72

Water Solubility

Log S (ESOL):?

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

-0.57
Solubility 27.5 mg/ml ; 0.272 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.

-0.47
Solubility 34.6 mg/ml ; 0.342 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

-0.67
Solubility 21.5 mg/ml ; 0.213 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.

-6.58 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

1.0
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)

1.0

Application In Synthesis of [ 617-84-5 ]

* 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 [ 617-84-5 ]

[ 617-84-5 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 617-84-5 ]
  • zinc(II) nitrate hexahydrate [ No CAS ]
  • [ 64-17-5 ]
  • [ 118996-38-6 ]
  • [Zn4O(NTB)3]*3DEF*C2H5OH [ No CAS ]
  • 2
  • [ 617-84-5 ]
  • [ 17420-30-3 ]
  • [ 32618-85-2 ]
  • 3
  • [ 617-84-5 ]
  • [ 118994-89-1 ]
  • [ 1326303-44-9 ]
  • 4
  • [ 617-84-5 ]
  • zinc(II) nitrate hexahydrate [ No CAS ]
  • [ 1071125-59-1 ]
  • 2C27H15O9(3-)*5C5H11NO*3Zn(2+) [ No CAS ]
  • 5
  • [ 617-84-5 ]
  • [ 33332-28-4 ]
  • [ 1448017-68-2 ]
YieldReaction ConditionsOperation in experiment
85% General procedure: To the N,N-diethylformamide (1ml) was added dropwise phenyl chloroformate (3.5equiv). The mixture was stirred for 10min at room temperature. Then <strong>[33332-28-4]6-chloro-2-aminopyrazine</strong> (1mmol) was introduced to the mixture. After 5min at 45°C, the mixture was basified with K2CO3(aq), extracted with ethyl acetate and washed with water. The organic layer was dried over MgSO4, filtered, and concentrated. The residue was purified by column chromatography to give the product.
  • 6
  • [ 617-84-5 ]
  • [ 22808-73-7 ]
  • methyl 4-[(E)-(diethylamino)methylidene]sulfamoyl}benzoate [ No CAS ]
  • 7
  • [ 37718-11-9 ]
  • [ 617-84-5 ]
  • zinc(II) nitrate hexahydrate [ No CAS ]
  • [ 7732-18-5 ]
  • 3Zn(2+)*H2O*2C5H11NO*3C4H2N2O2(2-)*HO(1-)*H3O(1+) [ No CAS ]
  • 8
  • [ 37718-11-9 ]
  • [ 617-84-5 ]
  • zinc(II) nitrate hexahydrate [ No CAS ]
  • [ 554-95-0 ]
  • 0.5C4H11N*Zn(2+)*0.67C9H3O6(3-)*0.25C4H2N2O2(2-)*0.5H(1+) [ No CAS ]
  • 9
  • [ 617-84-5 ]
  • manganese(II) chloride tetrahydrate [ No CAS ]
  • [ 118996-38-6 ]
  • C21H12NO6(3-)*3CHO2(1-)*3C5H11NO*3Mn(2+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
64% In ethanol; water; at 110.0℃; for 24h;Autoclave; 2.1.1 Synthesis of [Mn3(L)(HCOO)3(DEF)3] (1) A mixture of MnCl2·4H2O (20.2 mg, 0.1 mmol) and H3L (38.3 mg, 0.1 mmol) in 5 mL DEF/EtOH/H2O (5:3:2, v: v:v) was sealed in a 20 mL Teflon-lined stainless vessel and subjected to 110 C for 24 h, and then cooled to room temperature. Yellow block-shaped crystals of 1 were obtained in 64% yield based on MnCl2·4H2O. Elem anal. Calcd for C39H48Mn3N4O15: C, 47.91; H, 4.95; N, 5.73; Found: C, 47.79; H, 4.74; N, 5.67. IR (cm-1): 1650w, 1617vs, 1598m, 1549vw, 1395s, 1309m, 1271w, 1169w, 1130w, 999w, 827w, 784m, 715w, 666w, 656w.
  • 10
  • [ 617-84-5 ]
  • [ 99-04-7 ]
  • [ 134-62-3 ]
YieldReaction ConditionsOperation in experiment
91% With hydrogenchloride; 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; In 1,4-dioxane; at 120℃; for 22h; General procedure: A 20 mL Radleys Carousel screw-capped glass tube was charged with carboxylic acid (2 mmol, 1.0 equiv), DMF (1.2 mL), T3P in DMF 50%(1.28 mL, 1.4 g, 1.1 equiv) and HCl (4 M in dioxane, 0.25 mL, 1.0mmol, 0.5 equiv) at r.t. The mixture was heated to 130 C (ca. 120 C internal) and stirred until the conversion according to LC-MS or TLCwas ?95%. The solution was quenched at 10 C with aq half-saturated Na2CO3 (5 mL; caution: gas evolution) and extracted with i-PrOAc (10mL and 2 × 5 mL or until no product was present in the aqueousphase). Combined organic phases were dried over MgSO4 and concentratedunder reduced pressure. The crude product was purified bychromatography on silica gel as described below. N,N-Diethyl-3-methylbenzamide (20) The reaction was performed according to the general procedure withN,N-diethylformamide using m-toluic acid as starting material. Afterwork-up, the crude material was absorbed on Celite, concentrated todryness and purified by chromatography on silica gel (50 g IsoluteSPE column, Flash Si II; heptane-EtOAc, 4:1 to 1:2) to give 20.Yield: 347 mg (91%); yellow oil.1H NMR (500 MHz, CDCl3): delta = 7.26-7.29 (m, 1 H), 7.19 (m, 2 H), 7.14-7.16 (m, 1 H), 3.54 (br s, 2 H), 3.26 (br s, 2 H), 2.37 (s, 3 H), 1.25 (br s,3 H), 1.11 (br s, 3 H).13C NMR (125 MHz, CDCl3): delta = 171.48, 138.23, 137.29, 129.78,128.23, 126.94, 123.16, 43.28, 39.16, 21.42, 14.26, 12.96.
  • 11
  • [ 553-26-4 ]
  • [ 617-84-5 ]
  • Co(2+)*2C2H4O*6H2O [ No CAS ]
  • [ 118996-38-6 ]
  • 3Co(2+)*3HO(1-)*C21H12NO6(3-)*1.5C10H8N2*C5H11NO [ No CAS ]
  • 12
  • [ 617-84-5 ]
  • [ 19063-56-0 ]
  • 7-bromo-N,N-diethyl-2-oxo-2H-chromene-3-carboxamide [ No CAS ]
  • 13
  • [ 67-56-1 ]
  • [ 617-84-5 ]
  • manganese(II) chloride tetrahydrate [ No CAS ]
  • [ 19829-72-2 ]
  • [ 7732-18-5 ]
  • [Mn24-H2-2,3-dioxido-1,4-benzenedicarboxylate)(μ6-2,3-dioxido-1,4-benzenedicarboxylate)0.5(MeOH)(N,N-diethylformamide)]·0.1MeOH·0.1(N,N-diethylformamide)·1.4H2O [ No CAS ]
  • 14
  • [ 617-84-5 ]
  • [ 118996-38-6 ]
  • 2C21H12NO6(3-)*3Ca(2+)*3C5H11NO*6H2O [ No CAS ]
YieldReaction ConditionsOperation in experiment
61% With water; calcium chloride; at 100.0℃; for 72h;Autoclave; H3NTB (0.043 g, 0.115 mmol), CaCl2 (0.034 g, 0.30 mmol), N,N-diethyl-formamide (6.2 g) and H2O (0.9 g) weremixed and the mixture was stirred for half an hour. The resulting homogeneous mixture was then transferred to a 25 mL Teflonlinedstainless steel autoclave and heated at 100 C for three days. Block colorless crystals were obtained upon cooling themixture to room temperature as described above. Yield: 61% based on H3BTB used. Analytically found for compound 2(C57H69Ca3N5O21), %: C 53.23, H 5.64, N 5.29. Calculated, %: C 53.47, H. 5.43, N 5.47. FT-IR (cm-1): 3279 (w), 2921 (m),2848 (m), 1621 (s), 1541 (m), 1428 (s), 1391 (s), 1359 (s), 1200 (w), 1023 (w), 899 (w), 801 (w), 772 (s), 716 (m).
 

Historical Records

Technical Information

Categories