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Chemical Structure| 17024-12-3 Chemical Structure| 17024-12-3

Structure of 17024-12-3

Chemical Structure| 17024-12-3

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CAS No.: 17024-12-3

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Product Details of [ 17024-12-3 ]

CAS No. :17024-12-3
Formula : C14H9I
M.W : 304.13
SMILES Code : IC1=CC2=CC=CC=C2C3=CC=CC=C31
MDL No. :MFCD00192230
InChI Key :CBFIPOTVFMLMFQ-UHFFFAOYSA-N
Pubchem ID :259286

Safety of [ 17024-12-3 ]

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

Computational Chemistry of [ 17024-12-3 ] Show Less

Physicochemical Properties

Num. heavy atoms 15
Num. arom. heavy atoms 14
Fraction Csp3 0.0
Num. rotatable bonds 0
Num. H-bond acceptors 0.0
Num. H-bond donors 0.0
Molar Refractivity 74.17
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.

2.7
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

5.07
Log Po/w (WLOGP)?

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

4.6
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.

5.03
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

5.01
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

4.48

Water Solubility

Log S (ESOL):?

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

-5.61
Solubility 0.000746 mg/ml ; 0.00000245 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.

-4.81
Solubility 0.00469 mg/ml ; 0.0000154 mol/l
Class?

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

Moderately 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

-6.68
Solubility 0.0000628 mg/ml ; 0.000000207 mol/l
Class?

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

Poorly 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

 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

 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

 Yes
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.

-4.56 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

 1.0
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

 2.0
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)

 2.52

Application In Synthesis of [ 17024-12-3 ]

* 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 [ 17024-12-3 ]

[ 17024-12-3 ] Synthesis Path-Downstream   1~31

  • 1
  • [ 71112-64-6 ]
  • [ 17024-12-3 ]
  • 2
  • [ 573-17-1 ]
  • [ 17024-12-3 ]
YieldReaction ConditionsOperation in experiment
85% General procedure: Aryl bromide (10 mmol) was dissolved in dry THF (30 mL) and cooled to -78 C under anargon atmosphere. n-Butyllithium (1.6 M in n-hexane; 7.5 mL; 12 mmol) was addeddropwise. After 15 minutes a solution of I2 (3.81 g; 15 mmol) in dry THF (10 mL) was addedand the reaction mixture was allowed to warm to room temperature overnight.For workup the reaction mixture was concentrated in vacuo. H2O was added to the residueand it was extracted with DCM (3x). The combined organic phases were washed withsaturated Na2S2O5 solution and H2O. After drying over MgSO4 and concentration underreduced pressure, the crude product was purified by column chromatography.
With iodine; magnesium; In tetrahydrofuran; at -10 - 50℃; for 5h; A small amount of iodine (manufactured by Tokyo Kasei Kogyo Co., Ltd.) was added to 14 g of magnesium having a shaved form (manufactured by Tokyo Kasei Kogyo Co., Ltd.) and 230 ml of THF which was dried and distilled while heating at 50C and stirring to activate magnesium, and then a solution prepared by dissolving 129 g of 9-bromophenanthrene (manufactured by Tokyo Kasei Kogyo Co., Ltd.) in one liter of THF which was dried and distilled was dropwise added thereto in one hour. After finishing dropwise adding, the solution was stirred at 50C for 2 hours and cooled down to - 10C, and then 250 g of iodine was added little by little. The temperature was returned to a room temperature, and then stirring was continued for 2 hours. Water 100 ml was added to the above reaction liquid, and it was extracted with ethyl acetate. The ethyl acetate layer was extracted with a caustic soda aqueous solution, and after the aqueous layer was washed with hexane, it was acidified with hydrochloric acid and then extracted with ethyl acetate. After the extract was concentrated under reduced pressure, the resulting viscous liquid was dissolved again in a caustic soda aqueous solution and precipitated with an acid to obtain 91 g of 9-iodophenanthrene.
  • 3
  • [ 17024-12-3 ]
  • [ 1435-55-8 ]
  • [ 135042-88-5 ]
  • 4
  • [ 17024-12-3 ]
  • [ 522-66-7 ]
  • dihydroquinine 9-O-(9'-phenanthryl) ether [ No CAS ]
  • 5
  • [ 17024-12-3 ]
  • [ 124787-02-6 ]
  • 7
  • [ 16668-67-0 ]
  • [ 17024-12-3 ]
  • cis-1,6-Bis(9-phenanthrenyl)hexa-1,5-diyn-3-ene [ No CAS ]
  • 8
  • [ 7652-46-2 ]
  • [ 17024-12-3 ]
  • (R)-2-Acetylamino-3-(phenanthren-9-ylsulfanyl)-propionic acid methyl ester [ No CAS ]
  • 10
  • [ 17024-12-3 ]
  • [ 197231-97-3 ]
  • (E)-3-(4-Methoxy-phenyl)-N-methyl-3-phenanthren-9-yl-acrylamide [ No CAS ]
  • 11
  • [ 17024-12-3 ]
  • [ 197231-94-0 ]
  • [ 85-01-8 ]
  • (Z)-3-(3-Fluoro-phenyl)-N-methyl-acrylamide [ No CAS ]
  • (Z)-3-(3-Fluoro-phenyl)-N-methyl-2-phenanthren-9-yl-acrylamide [ No CAS ]
  • (E)-3-(3-Fluoro-phenyl)-N-methyl-3-phenanthren-9-yl-acrylamide [ No CAS ]
  • 12
  • [ 17024-12-3 ]
  • [ 197231-94-0 ]
  • (E)-3-(3-fluorophenyl)-N-methyl-3-(9-phenanthryl)-2-propenamide [ No CAS ]
  • 13
  • [ 17024-12-3 ]
  • methyl N-tert-butyloxycarbonyl-L-(4-trimethylstannylphenyl)alaninate [ No CAS ]
  • (S)-2-tert-Butoxycarbonylamino-3-(4-phenanthren-9-yl-phenyl)-propionic acid methyl ester [ No CAS ]
  • 14
  • [ 201230-82-2 ]
  • [ 17024-12-3 ]
  • [ 2510-60-3 ]
  • 15
  • [ 17024-12-3 ]
  • [ 197231-98-4 ]
  • (E)-3-[4-(α,α,α-trifluoromethyl)phenyl]-N-methyl-3-(9-phenanthryl)-2-propenamide [ No CAS ]
  • 16
  • [ 17024-12-3 ]
  • [ 208335-59-5 ]
  • (E)-N-methyl-3-(9-phenanthryl)-3-(2-tolyl)-2-propenamide [ No CAS ]
  • 17
  • [ 332-77-4 ]
  • [ 17024-12-3 ]
  • 4-(9-phenanthryl)-4,5-dihydro-2,5-dimethoxyfuran [ No CAS ]
  • 18
  • [ 17024-12-3 ]
  • [ 259263-69-9 ]
  • 3-methoxy-1,1-dimethyl-3-(1-phenanthren-9-yl-vinyl)-isochroman-4-one [ No CAS ]
  • 19
  • [ 17024-12-3 ]
  • [ 259263-71-3 ]
  • 1,1-diisopropyl-3-methoxy-3-(1-phenanthren-9-yl-vinyl)-isochroman-4-one [ No CAS ]
  • 20
  • [ 17024-12-3 ]
  • [ 259263-70-2 ]
  • 1,1-diethyl-3-methoxy-3-(1-phenanthren-9-yl-vinyl)-isochroman-4-one [ No CAS ]
  • 21
  • [ 17024-12-3 ]
  • [ 265137-02-8 ]
  • 5,5,10,10,15,15,20,20-octamethyl-2-phenanthren-9-ylethynyl-porphyrinogene [ No CAS ]
  • 22
  • diazotized 9-amino-phenanthrene [ No CAS ]
  • [ 17024-12-3 ]
  • 23
  • [ 17024-12-3 ]
  • [ 64-19-7 ]
  • chromic acid [ No CAS ]
  • [ 84-11-7 ]
  • 24
  • [ 17024-12-3 ]
  • 1-tributyltin-3,4-dimethylphosphole [ No CAS ]
  • [ 299924-31-5 ]
  • 25
  • [ 17024-12-3 ]
  • [ 100-52-7 ]
  • [ 6453-95-8 ]
  • 26
  • [ 17024-12-3 ]
  • [ 275355-50-5 ]
  • (1S,2S,3R,6S)-9-Methylene-7-aza-tricyclo[4.3.1.03,7]decane-2-carboxylic acid methyl ester [ No CAS ]
  • (1S,3S,6R,10S)-(Z)-9-(9-phenanthrylmethylene)-7-azatricyclo[4.3.1.03,7]decane-10-carboxylic acid methyl ester [ No CAS ]
  • 27
  • [ 17024-12-3 ]
  • [ 64-19-7 ]
  • 9-diacetoxyiodophenanthrene [ No CAS ]
  • 28
  • [ 17024-12-3 ]
  • [ 108-24-7 ]
  • [ 2039-77-2 ]
  • 30
  • [ 17024-12-3 ]
  • [ 801301-71-3 ]
  • 9-(2,2-di-<i>p</i>-tolyl-vinyl)-phenanthrene [ No CAS ]
  • 31
  • [ 17024-12-3 ]
  • [ 270588-99-3 ]
  • [ 851286-94-7 ]
 

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