成人免费xx,国产又黄又湿又刺激不卡网站,成人性视频app菠萝网站,色天天天天

Home Cart Sign in  
Chemical Structure| 3304-70-9 Chemical Structure| 3304-70-9

Structure of 3304-70-9

Chemical Structure| 3304-70-9

*Storage: {[sel_prStorage]}

*Shipping: {[sel_prShipping]}

{[proInfo.proName]}

CAS No.: 3304-70-9

,{[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 2 weeks

  • {[ 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 [ 3304-70-9 ]

CAS No. :3304-70-9
Formula : C7H8N2O4
M.W : 184.15
SMILES Code : C1=NC(=C(C(OC)=O)[NH]1)C(OC)=O
MDL No. :MFCD00051338
InChI Key :CUIWFAXEALIQJS-UHFFFAOYSA-N
Pubchem ID :76810

Safety of [ 3304-70-9 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H332-H335
Precautionary Statements:P261-P280-P305+P351+P338

Computational Chemistry of [ 3304-70-9 ] Show Less

Physicochemical Properties

Num. heavy atoms 13
Num. arom. heavy atoms 5
Fraction Csp3 0.29
Num. rotatable bonds 4
Num. H-bond acceptors 5.0
Num. H-bond donors 1.0
Molar Refractivity 41.15
TPSA ?

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

81.28 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

1.41
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

0.43
Log Po/w (WLOGP)?

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

-0.02
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.

-0.72
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

0.67
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

0.35

Water Solubility

Log S (ESOL):?

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

-1.27
Solubility 9.82 mg/ml ; 0.0533 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.

-1.7
Solubility 3.64 mg/ml ; 0.0198 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

-1.39
Solubility 7.52 mg/ml ; 0.0408 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.

-7.12 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)

 1.98

Application In Synthesis of [ 3304-70-9 ]

* 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 [ 3304-70-9 ]

[ 3304-70-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 3304-70-9 ]
  • [ 705280-65-5 ]
YieldReaction ConditionsOperation in experiment
87% With bromine; potassium carbonate; In dichloromethane; acetonitrile; at 20℃; for 12.0h; a) dimethyl 2-bromo-1H-imidazole-4,5-dicarboxylate 9.50 g bromine in 100 ml dichloromethane are added dropwise to a mixture of 9.90 g methyl 1H-imidazole-4,5-dicarboxylate and 7.46 g potassium carbonate in 200 ml dichloromethane and 80 ml acetonitrile. The mixture is stirred for 12 h at ambient temperature in the dark and then added to a saturated aqueous solution of sodium thiosulphate and sodium chloride. The organic phase is separated off and the aqueous phase is extracted several times with ethyl acetate. The combined organic phases are dried over sodium sulphate and the solvent is removed. Yield: 12.31 g (87% of theory) Mass spectrum (ESI+): m/z=263/265 (Br) [M+H]+
87% With bromine; potassium carbonate; In dichloromethane; acetonitrile; at 20℃; for 2.0h; At ambient temperature 9.50 g (59.45 mmol) bromine were added dropwise to a solution of 9.90 g (53.76 mmol) dimethyl imidazole-4,5-dicarboxylate in 300 ml dichloromethane and 80 ml acetonitrile. 7.46 g (54.00 mmol) potassium carbonate was added, and the reaction mixture was stirred for 2 hours at ambient temperature. Then the dichloromethane was eliminated using the rotary evaporator and the residue was combined with a saturated solution of sodium chloride and sodium thiosulphate. It was extracted ten times with ethyl acetate, the organic extracts were dried over sodium sulphate and then the solvent was eliminated. Yield: 12.31 g (87% of theory) C7H7BrN2O4 (263.05) Mass spectrum: (M+H)+=263/265 (bromine)
46% With bromine; potassium carbonate; In dichloromethane; at 20℃; for 1.0h; EXAMPLE VI Dimethyl 2-bromo-1H-imidazole-4.5-dicarboxylate 6.11 ml bromine are added to 19.80 g dimethyl 1H-imidazole4,5-dicarboxylate and 14.92 g potassium carbonate in 600 ml methylene chloride. The reaction mixture is stirred for one hour at ambient temperature, then a mixture of saturated sodium sulphite solution and saturated sodium chloride solution (1:1) is added. The organic phase is largely separated off and the aqueous phase is extracted with ethyl acetate several times. The combined organic phases are dried over magnesium sulphate and evaporated down, leaving about 7.40 g crude product. The aqueous phase is combined with ethyl acetate and extracted overnight in an extraction apparatus. The ethyl acetate extract is evaporated down and the flask residue is combined with the crude product already obtained. Yield: 13.10 g (46% of theory) Mass spectrum (ESI+): m/z=263, 265 [M+H]+
With bromine; potassium carbonate; In dichloromethane; acetonitrile; at 20℃; for 2.0h; To a solution of dibutyl 1H-imidazole-4,5-dicarboxylate (Step 36.1) (20 g, 74.5 mmol) in CH2CI2 (250 mL) and ACN (83 mL) were added successively K2003 (11.33 g, 82 mmol) then dropwise bromine (4.22 mL, 82 mmol). The resulting mixture was stirred 1 hr at RT. The reaction mixture was poured onto aq. Na25203 solution and extracted with CH2CI2. Combined extracts were washed with brine, dried over Mg504, filtered and concentrated under reduced pressure to afford the title product (27.1 g, 74.1 mmol, 99 % yield) as a yellow oil. tR: 1.09 mm (LC-MS 2); ESl-MS: 347/349 [M+H] ESl-MS: 345/347 [M-H] (LC-MS 2); TLC (EtOAc/heptane 1:1) Rf =0.39.The title compound was prepared in analogy to the procedure described in Step 36.2 using methyl 1 H-imidazole-4,5-dicarboxylate at RT for 2 hr. The reaction mixture was quenched with a minimum volume of aq. Na25203 solution and the yellow suspension was filtered and the filtrate was concentrated under reduced pressure. About 30-40 % of the total amount of product was obtained. Most of the product had crystallized and required repeated dissolution with hot THFMeOH 4:1 mixture (500 mL). The extraction from a saturated aq. phase was producing even less product. The individual extracted batches, probably containing some KBr salt, were combined and dried under reduced pressure. The residual salt was always checked after each treatment with THF-MeOH if still some product was present. It required 4 extraction cycles to remove the polar and poorly soluble product from the inorganic salts. TLC (CH2CI2/MeOH 10:1) Rf= 0.42.
8.3 g With N-Bromosuccinimide; In acetonitrile; at 50℃; for 4.0h; (1) Dimethyl 1H-imidazole-4,5-dicarboxylate (9.6 g, 52 mmol) was dissolved in acetonitrile (200 mE), and N-bromosuccinimide (13.92 g, 78 mmol) was added thereto, and then the mixture was stirred at 50 C. for 4 hours. After the reaction, water was added and the mixture was extracted twice with ethyl acetate. After being washed with saturated aqueous sodium thiosulfate and saturated aqueous sodium chloride, the organic layer was dried over anhydrous sodium sulfate. The organic layer was concentrated to obtain dimethyl 2-bromo-1H-imidazole-4,5-dicarboxylate (8.3 g). This material was used as is in the next reaction without further purification:10217] ‘H-NMR (CDC13) ?: 10.56 (1H, s), 3.96 (6H, s);10218] ESI-MS mlz=263 (M+H).
With bromine; In water; at 60℃; for 1.0h; To a solution of dimethyl 1H-imidazole-4,5-dicarboxylate (1.58g) in water (15mL), was added bromine (4.11g). The mixture was stirred at 60C for Ihr.The solvent was evaporated in vacuo and the residue was triturated with ether to give the target compound (2.35g) as a solid.NMR (DMSO-d6) : d 3.81(6H, s).MASS m/z : 286 (M-l).

 

Related Products

Historical Records

Technical Information

Categories

Related Functional Groups of
[ 3304-70-9 ]

Esters

Chemical Structure| 1080-79-1

A147481 [1080-79-1]

Diethyl 1H-imidazole-4,5-dicarboxylate

Similarity: 0.97

Chemical Structure| 137159-36-5

A345095 [137159-36-5]

Ethyl 5-formyl-1H-imidazole-4-carboxylate

Similarity: 0.95

Chemical Structure| 51605-32-4

A211377 [51605-32-4]

Ethyl 5-methyl-1H-imidazole-4-carboxylate

Similarity: 0.94

Chemical Structure| 35445-32-0

A117235 [35445-32-0]

Ethyl 1,4-dimethyl-1H-imidazole-5-carboxylate

Similarity: 0.88

Chemical Structure| 17325-26-7

A219749 [17325-26-7]

Methyl 1H-imidazole-5-carboxylate

Similarity: 0.85

Related Parent Nucleus of
[ 3304-70-9 ]

Imidazoles

Chemical Structure| 1080-79-1

A147481 [1080-79-1]

Diethyl 1H-imidazole-4,5-dicarboxylate

Similarity: 0.97

Chemical Structure| 137159-36-5

A345095 [137159-36-5]

Ethyl 5-formyl-1H-imidazole-4-carboxylate

Similarity: 0.95

Chemical Structure| 51605-32-4

A211377 [51605-32-4]

Ethyl 5-methyl-1H-imidazole-4-carboxylate

Similarity: 0.94

Chemical Structure| 35445-32-0

A117235 [35445-32-0]

Ethyl 1,4-dimethyl-1H-imidazole-5-carboxylate

Similarity: 0.88

Chemical Structure| 17325-26-7

A219749 [17325-26-7]

Methyl 1H-imidazole-5-carboxylate

Similarity: 0.85