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Chemical Structure| 16004-15-2 Chemical Structure| 16004-15-2

Structure of 16004-15-2

Chemical Structure| 16004-15-2

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CAS No.: 16004-15-2

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Product Citations

Product Citations

Zehuan Huang ; Xiaoyi Chen ; Stephen J. K. O’Neill ; Guanglu Wu ; Daniel J. Whitaker ; Jiaxuan Li , et al.

Abstract: Supramolecular polymer networks are non-covalently crosslinked soft materials that exhibit unique mechanical features such as self-healing, high toughness and stretchability. Previous studies have focused on optimizing such properties using fast-dissociative crosslinks (that is, for an aqueous system, dissociation rate constant kd?>?10?s?1). Herein, we describe non-covalent crosslinkers with slow, tuneable dissociation kinetics (kd?

Purchased from AmBeed: ; ; ; ; ; ;

Alternative Products

Product Details of [ 16004-15-2 ]

CAS No. :16004-15-2
Formula : C7H6BrI
M.W : 296.93
SMILES Code : IC1=CC=C(CBr)C=C1
MDL No. :MFCD00209656
InChI Key :BQTRMYJYYNQQGK-UHFFFAOYSA-N
Pubchem ID :954258

Safety of [ 16004-15-2 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H314
Precautionary Statements:P280-P305+P351+P338-P310
Class:8
UN#:3261
Packing Group:Ⅱ

Computational Chemistry of [ 16004-15-2 ] Show Less

Physicochemical Properties

Num. heavy atoms 9
Num. arom. heavy atoms 6
Fraction Csp3 0.14
Num. rotatable bonds 1
Num. H-bond acceptors 0.0
Num. H-bond donors 0.0
Molar Refractivity 52.0
TPSA ?

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

0.0 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

2.4
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

4.02
Log Po/w (WLOGP)?

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

3.03
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.

3.98
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

3.82
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

3.45

Water Solubility

Log S (ESOL):?

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

-4.64
Solubility 0.00679 mg/ml ; 0.0000229 mol/l
Class?

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

Moderately soluble
Log S (Ali)?

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

-3.72
Solubility 0.0562 mg/ml ; 0.000189 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

-4.59
Solubility 0.00756 mg/ml ; 0.0000255 mol/l
Class?

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

Moderately soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 Low
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

 Yes
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.

-5.26 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

2.0 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)

 2.22

Application In Synthesis of [ 16004-15-2 ]

* 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 [ 16004-15-2 ]

[ 16004-15-2 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 16004-15-2 ]
  • [ 39987-25-2 ]
  • [ 6096-66-8 ]
  • 2
  • [ 6374-91-0 ]
  • [ 16004-15-2 ]
  • 5,7-dibromo-N-(p-iodobenzyl)isatin [ No CAS ]
  • 3
  • [ 2882-15-7 ]
  • [ 16004-15-2 ]
  • [ 1217549-14-8 ]
  • 4
  • [ 16004-15-2 ]
  • [ 2243-58-5 ]
  • 1-(4-iodobenzyl)-1-(naphthalen-2-yl)hydrazine [ No CAS ]
  • 5
  • [ 16004-15-2 ]
  • [ 66521-66-2 ]
  • N-(4-iodobenzyl)-4-(pyridin-3-yl)pyrimidin-2-amine [ No CAS ]
  • 6
  • [ 198211-38-0 ]
  • [ 16004-15-2 ]
  • (2R)-4-(6-((4-((6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl)phenyl)ethynyl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl)-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide [ No CAS ]
  • 7
  • [ 198211-38-0 ]
  • [ 16004-15-2 ]
  • tert-butyl (3-(4-iodobenzyl)-3-azabicyclo[3.1.0]hexan-6-yl)carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
61% With potassium carbonate; potassium iodide; In acetonitrile; at 80℃; for 1h; Preparation G: tert-butyl (3-(4-iodobenzyl)-3-azabicyclo[3.1.0]hexan- 6-yl)carbamate: To a stirred solution of <strong>[198211-38-0]6-(Boc-amino)-3-azabicyclo[3.1.0]hexane</strong> (0.250 g, 1.26 mmol) in MeCN (10 mL) were added K2C03 (0.52 g, 3.78 mmol), 4-iodobenzyl bromide (0.449 g, 1.51 mmol) and KI (0.006 g, 0.0378 mmol). The resulting reaction mixture was heated at 80 C for 1 h. The solvent was removed under reduced pressure and the residue was partitioned between DCM (100 mL) and water (25 mL). The org. layer was separated and the aq. layer was extracted with DCM (2 x 25 mL). The combined org. layers were washed with water (2 x 25 mL). The evaporation residue was purified by CC (DCM-MeOH) to afford the title compound as a beige solid (0.32 g, 61% yield). XH NMR (i/6-DMSO) delta: 7.66 (d, J = 8.3 Hz, 2H); 7.06 (d, J = 8.3 Hz, 2H); 6.90 (m, 1H); 3.48 (s, 2H); 2.88 (d, J = 8.8 Hz, 2H); 2.68 (d, J = 0.3 Hz, 1H); 2.30 (d, J = 8.4 Hz, 2H); 1.37 (s, 9H). MS (ESI, m/z): 414.96 [M+H+] for CnHnNzOzI; tR = 0.68 min.
 

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