Home Cart Sign in  
Chemical Structure| 19962-06-2 Chemical Structure| 19962-06-2

Structure of 19962-06-2

Chemical Structure| 19962-06-2

*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

Alternative Products

Product Details of [ 19962-06-2 ]

CAS No. :19962-06-2
Formula : C11H15NO3
M.W : 209.24
SMILES Code : O=C(OC(C)(C)C)NC1=CC=CC(O)=C1
MDL No. :MFCD06798070
InChI Key :HJQNVUQTARSZDK-UHFFFAOYSA-N
Pubchem ID :312485

Safety of [ 19962-06-2 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H317
Precautionary Statements:P261-P280

Computational Chemistry of [ 19962-06-2 ] Show Less

Physicochemical Properties

Num. heavy atoms 15
Num. arom. heavy atoms 6
Fraction Csp3 0.36
Num. rotatable bonds 4
Num. H-bond acceptors 3.0
Num. H-bond donors 2.0
Molar Refractivity 58.71
TPSA ?

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

58.56 Ų

Lipophilicity

Log Po/w (iLOGP)?

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

2.15
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

2.12
Log Po/w (WLOGP)?

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

2.55
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.

1.79
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

1.19
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.96

Water Solubility

Log S (ESOL):?

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

-2.5
Solubility 0.654 mg/ml ; 0.00313 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-2.98
Solubility 0.219 mg/ml ; 0.00104 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < 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

-2.78
Solubility 0.347 mg/ml ; 0.00166 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

Yes
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

Yes
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.

-6.07 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

0.0
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)

2.06

Application In Synthesis of [ 19962-06-2 ]

* 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 [ 19962-06-2 ]

[ 19962-06-2 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 19962-06-2 ]
  • [ 6627-22-1 ]
  • [ 827042-49-9 ]
YieldReaction ConditionsOperation in experiment
93% With caesium carbonate; In DMF (N,N-dimethyl-formamide); at 20℃; for 5h; 868 mg (4.763 MMOL) 6-CHLORO-PYRIMIDINE-4-CARBOXYLIC acid methyl ester are suspended in 10 ml of DMF together with 1 g (4.763 MMOL) (3- Hydroxy-phenyl)-carbamic acid, ter-butyl ester (S. J. Gould, R. L. Eisenberg, J. Org. Chem. 56 (23), 1991, 6666) and 1.54 g (4. 763 MMOL) cesium carbonate and stirred for 5 H at room temperature. The reaction mixture is poured onto ice and extracted several times with ethyl acetate. The combined organic phases are washed with water, dried over NA2SO4, filtered and evaporated. Yield : 1.58 g (93 %) brown oil
  • 2
  • [ 2106-49-2 ]
  • [ 19962-06-2 ]
  • (3-(2-chloro-4-nitrophenoxy)phenyl)carbamic acid tert-butyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
78.8% With potassium hydroxide; In acetonitrile; at 40℃; for 2h; Dissolve 3- (tert-butoxycarbonyl) aminophenol (1.05g, 5.0mmol) in acetonitrile (10mL), add KOH (351mg, 6.25mmol), stir to 40 C, and add 3-chloro-4-fluoronitro Benzene (878 mg, 5.0 mmol) was reacted at 40 C for 2 h. The starting material disappeared. It was concentrated, EA (25 mL) was added, and water (20 mL × 2) was extracted. The organic phase was combined with anhydrous magnesium sulfate and dried, and column chromatography (P / E = 40: 1) gave 1.437 g of a colorless oil with a yield of 78.8%.
 

Historical Records

Technical Information

Categories

Related Functional Groups of
[ 19962-06-2 ]

Aryls

Chemical Structure| 54840-15-2

A122806 [54840-15-2]

tert-Butyl (4-hydroxyphenyl)carbamate

Similarity: 0.98

Chemical Structure| 186663-74-1

A107344 [186663-74-1]

tert-Butyl (2-hydroxyphenyl)carbamate

Similarity: 0.92

Chemical Structure| 71026-66-9

A158358 [71026-66-9]

tert-Butyl (4-aminophenyl)carbamate

Similarity: 0.88

Chemical Structure| 68621-88-5

A125555 [68621-88-5]

tert-Butyl (3-aminophenyl)carbamate

Similarity: 0.86

Chemical Structure| 1134328-09-8

A200767 [1134328-09-8]

tert-Butyl (3-(methylamino)phenyl)carbamate

Similarity: 0.86

Amides

Chemical Structure| 54840-15-2

A122806 [54840-15-2]

tert-Butyl (4-hydroxyphenyl)carbamate

Similarity: 0.98

Chemical Structure| 186663-74-1

A107344 [186663-74-1]

tert-Butyl (2-hydroxyphenyl)carbamate

Similarity: 0.92

Chemical Structure| 71026-66-9

A158358 [71026-66-9]

tert-Butyl (4-aminophenyl)carbamate

Similarity: 0.88

Chemical Structure| 68621-88-5

A125555 [68621-88-5]

tert-Butyl (3-aminophenyl)carbamate

Similarity: 0.86

Chemical Structure| 1134328-09-8

A200767 [1134328-09-8]

tert-Butyl (3-(methylamino)phenyl)carbamate

Similarity: 0.86

Amines

Chemical Structure| 54840-15-2

A122806 [54840-15-2]

tert-Butyl (4-hydroxyphenyl)carbamate

Similarity: 0.98

Chemical Structure| 186663-74-1

A107344 [186663-74-1]

tert-Butyl (2-hydroxyphenyl)carbamate

Similarity: 0.92

Chemical Structure| 71026-66-9

A158358 [71026-66-9]

tert-Butyl (4-aminophenyl)carbamate

Similarity: 0.88

Chemical Structure| 68621-88-5

A125555 [68621-88-5]

tert-Butyl (3-aminophenyl)carbamate

Similarity: 0.86

Chemical Structure| 1134328-09-8

A200767 [1134328-09-8]

tert-Butyl (3-(methylamino)phenyl)carbamate

Similarity: 0.86