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| 6440-58-0 Chemical Structure| 6440-58-0
Chemical Structure| 6440-58-0

*Storage: {[sel_prStorage]}

*Shipping: {[sel_prShipping]}

{[proInfo.proName]}

CAS No.: 6440-58-0

,{[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 Online Technical Q&A
Product Citations

Alternative Products

Product Details of [ 6440-58-0 ]

CAS No. :6440-58-0
Formula : C7H12N2O4
M.W : 188.18
SMILES Code : O=C1N(CO)C(C(C)(C)N1CO)=O
MDL No. :MFCD00467199
InChI Key :WSDISUOETYTPRL-UHFFFAOYSA-N
Pubchem ID :22947

Safety of [ 6440-58-0 ]

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

Calculated chemistry of [ 6440-58-0 ] Show Less

Physicochemical Properties

Num. heavy atoms 13
Num. arom. heavy atoms 0
Fraction Csp3 0.71
Num. rotatable bonds 2
Num. H-bond acceptors 4.0
Num. H-bond donors 2.0
Molar Refractivity 50.42
TPSA ?

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

81.08 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

1.3
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

-0.71
Log Po/w (WLOGP)?

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

-1.83
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.

-1.43
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

-1.23
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

-0.78

Water Solubility

Log S (ESOL):?

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

-0.43
Solubility 70.3 mg/ml ; 0.374 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.

-0.52
Solubility 57.2 mg/ml ; 0.304 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

0.41
Solubility 488.0 mg/ml ; 2.59 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.

-7.95 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)

 1.9

Application In Synthesis of [ 6440-58-0 ]

* 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 [ 6440-58-0 ]

[ 6440-58-0 ] Synthesis Path-Downstream   1~1

YieldReaction ConditionsOperation in experiment
...g of: (i) branched or unbranched 1,2-alkanediols having 3 to 14 carbon atoms, (ii) benzoic acid (INCI: Benzoic Acid) and its esters and salts, (iii) 4-hydroxybenzoic acid and its esters (INCI: Parabens) and salts, (iv) 2,4-hexadienoic acid (INCI: Sorbic Acid) and its salts, (v) 2-phenoxyethanol (INCI: Phenoxyethanol) (vi) 3-iodo-2-propinyl-butylcarbamate (INCI: Iodopropynyl Butylcarbamate), (vii) 3-(4-chlorphenoxy)-1,2-propane-1,2-diol (INCI: Chlorphenesin), (ix) 1,3-bis-(hydroxymethyl)-5,5-dimethyl-2,4-imidazolidindione (INCI: DMDM hydantoin),
... of: (i) branched or unbranched 1,2-alkanediols having 3 to 14 carbon atoms, (ii) benzoic acid (INCI: Benzoic Acid) and its esters and salts, (iii) 4-hydroxybenzoic acid and its esters (INCI: Parabens) and salts, (iv) 2,4-hexadienoic acid (INCI: Sorbic Acid) and its salts, (v) 2-phenoxyethanol (INCI: Phenoxyethanol) (vi) 3-iodo-2-propinyl-butylcarbamate (INCI: Iodopropynyl Butylcarbamate), (vii) 3-(4-chlorphenoxy)-1,2-propane-1,2-diol (INCI: Chlorphenesin), (ix) 1,3-bis-(hydroxymethyl)-5,5-dimethyl-2,4-imidazolidindione (INCI: DMDM hydantoin),
... of: (i) branched or unbranched 1,2-alkanediols having 3 to 14 carbon atoms, (ii) benzoic acid (INCI: Benzoic Acid) and its esters and salts, (iii) 4-hydroxybenzoic acid and its esters (INCI: Parabens) and salts, (iv) 2,4-hexadienoic acid (INCI: Sorbic Acid) and its salts, (v) 2-phenoxyethanol (INCI: Phenoxyethanol) (vi) 3-iodo-2-propinyl-butylcarbamate (INCI: lodopropynyl Butylcarbamate), (vii) 3-(4-chlorphenoxy)-1,2-propane-1,2-diol (INCI: Chlorphenesin), (ix) 1,3-bis-(hydroxymethyl)-5,5-dimethyl-2,4-imidazolidindione (INCI: DMDM hydantoin),
... of: (i) branched or unbranched 1,2-alkanediols having 3 to 14 carbon atoms, (ii) benzoic acid (INCI: Benzoic Acid) and its esters and salts, (iii) 4-hydroxybenzoic acid and its esters (INCI: Parabens) and salts, (iv) 2,4-hexadienoic acid (INCI: Sorbic Acid) and its salts, (v) 2-phenoxyethanol (INCI: Phenoxyethanol), (vi) 3-iodo-2-propinyl-butylcarbamate (INCI: Iodopropynyl Butylcarbamate), (vii) 3-(4-chlorphenoxy)-1,2-propane-1,2-diol (INCI: Chlorphenesin), (xi) 1,3-bis-(hydroxymethyl)-5,5-dimethyl-2,4-imidazolidindione (INCI: DMDM hydantoin),

 

Related Products

Historical Records

Technical Information

? Acyl Group Substitution ? Appel Reaction ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Bucherer-Bergs Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? Chugaev Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? Fischer Indole Synthesis ? Grignard Reaction ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Jones Oxidation ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? Martin's Sulfurane Dehydrating Reagent ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mitsunobu Reaction ? Moffatt Oxidation ? Oxidation of Alcohols by DMSO ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Alcohols ? Preparation of Aldehydes and Ketones ? Preparation of Amines ? Prins Reaction ? Reactions of Alcohols ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reactions with Organometallic Reagents ? Reformatsky Reaction ? Ritter Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Sharpless Olefin Synthesis ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes ? Stobbe Condensation ? Swern Oxidation ? Tebbe Olefination ? Ugi Reaction ? Wittig Reaction ? Wolff-Kishner Reduction

Categories

Related Functional Groups of
[ 6440-58-0 ]

Alcohols

Chemical Structure| 39236-46-9

A204362 [39236-46-9]

1,1'-Methylenebis(3-(3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl)urea)

Similarity: 0.70

Chemical Structure| 5395-50-6

A152939 [5395-50-6]

1,3,4,6-Tetrakis(hydroxymethyl)tetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione

Similarity: 0.59

Amides

Chemical Structure| 77-71-4

A448794 [77-71-4]

5,5-Dimethylimidazolidine-2,4-dione

Similarity: 0.79

Chemical Structure| 39236-46-9

A204362 [39236-46-9]

1,1'-Methylenebis(3-(3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl)urea)

Similarity: 0.70

Chemical Structure| 699-51-4

A115122 [699-51-4]

1,3-Diazaspiro[4.4]nonane-2,4-dione

Similarity: 0.69

Chemical Structure| 16935-34-5

A221965 [16935-34-5]

5-Isopropylimidazolidine-2,4-dione

Similarity: 0.68

Chemical Structure| 13625-39-3

A385013 [13625-39-3]

1,3,8-Triazaspiro[4.5]decane-2,4-dione

Similarity: 0.67

Related Parent Nucleus of
[ 6440-58-0 ]

Imidazolidines

Chemical Structure| 77-71-4

A448794 [77-71-4]

5,5-Dimethylimidazolidine-2,4-dione

Similarity: 0.79

Chemical Structure| 39236-46-9

A204362 [39236-46-9]

1,1'-Methylenebis(3-(3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl)urea)

Similarity: 0.70

Chemical Structure| 699-51-4

A115122 [699-51-4]

1,3-Diazaspiro[4.4]nonane-2,4-dione

Similarity: 0.69

Chemical Structure| 16935-34-5

A221965 [16935-34-5]

5-Isopropylimidazolidine-2,4-dione

Similarity: 0.68

Chemical Structure| 13625-39-3

A385013 [13625-39-3]

1,3,8-Triazaspiro[4.5]decane-2,4-dione

Similarity: 0.67