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Chemical Structure| 673-32-5 Chemical Structure| 673-32-5

Structure of 673-32-5

Chemical Structure| 673-32-5

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CAS No.: 673-32-5

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Product Details of [ 673-32-5 ]

CAS No. :673-32-5
Formula : C9H8
M.W : 116.16
SMILES Code : CC#CC1=CC=CC=C1
MDL No. :MFCD00009272
InChI Key :GHUURDQYRGVEHX-UHFFFAOYSA-N
Pubchem ID :69601

Safety of [ 673-32-5 ]

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

Computational Chemistry of [ 673-32-5 ] Show Less

Physicochemical Properties

Num. heavy atoms 9
Num. arom. heavy atoms 6
Fraction Csp3 0.11
Num. rotatable bonds 0
Num. H-bond acceptors 0.0
Num. H-bond donors 0.0
Molar Refractivity 39.18
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.

2.29
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

3.04
Log Po/w (WLOGP)?

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

2.14
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.

4.08
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

2.67
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

2.84

Water Solubility

Log S (ESOL):?

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

-2.97
Solubility 0.125 mg/ml ; 0.00107 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.

-2.71
Solubility 0.229 mg/ml ; 0.00197 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

-2.81
Solubility 0.179 mg/ml ; 0.00154 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

 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

 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.

-4.85 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

 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

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)

 1.95

Application In Synthesis of [ 673-32-5 ]

* 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 [ 673-32-5 ]

[ 673-32-5 ] Synthesis Path-Downstream   1~29

  • 1
  • [ 673-32-5 ]
  • [ 67-56-1 ]
  • [ 21120-43-4 ]
  • [ 14320-36-6 ]
  • [ 703-17-3 ]
  • [ 29548-91-2 ]
  • 2
  • [ 673-32-5 ]
  • [ 67-56-1 ]
  • [ 21120-43-4 ]
  • [ 14320-36-6 ]
  • [ 703-17-3 ]
  • [ 29548-91-2 ]
  • [ 110097-47-7 ]
  • [ 579-07-7 ]
  • 3
  • [ 673-32-5 ]
  • [ 19591-17-4 ]
  • [ 78388-92-8 ]
  • 4
  • [ 673-32-5 ]
  • [ 21120-43-4 ]
  • [ 14320-36-6 ]
  • [ 703-17-3 ]
  • [ 29548-91-2 ]
  • 5
  • [ 673-32-5 ]
  • [ 14320-36-6 ]
  • [ 703-17-3 ]
  • [ 29548-91-2 ]
  • [ 579-07-7 ]
  • 6
  • [ 673-32-5 ]
  • [ 59046-72-9 ]
  • [ 83179-46-8 ]
YieldReaction ConditionsOperation in experiment
63% With toluene-4-sulfonic acid; In 1,2-dichloro-ethane; at 200℃; for 0.5h;Microwave irradiation; General procedure: A solution of <strong>[59046-72-9]2-(phenylethynyl)benzaldehyde</strong> (1) (0.60 mmol, 124 mg), alkyne 2 (0.30 mmol), and TsOH.H2O(0.90 mmol, 171 mg) in ClCH2CH2Cl (2.0 mL) was treated at 200 Cfor 30 min under microwave condition (Biotage INITIATOR; Allreactions were carried out under temperature-constant operation). Thereaction mixture was diluted with CHCl3 and washed with saturatedNaHCO3 (aq) and brine. The organic layer was dried over MgSO4.After removal of the solvent under reduced pressure, the residue waspurified by chromatography on SiO2 to give the naphthalene derivatives. Further purification was carried out a recyclable preparativeHPLC, if necessary. The structures of the products were assigned bytheir NMR spectra. The product was characterized by comparing itsspectral data with previous report.8a
  • 7
  • [ 673-32-5 ]
  • [ 119072-55-8 ]
  • [ 26807-73-8 ]
  • C29H32N4 [ No CAS ]
  • 8
  • [ 673-32-5 ]
  • [ 943835-77-6 ]
  • [ 1263096-34-9 ]
  • 9
  • [ 673-32-5 ]
  • [ 21221-93-2 ]
  • [ 1264837-01-5 ]
  • 10
  • [ 673-32-5 ]
  • [ 3347-62-4 ]
  • [ 1570066-49-7 ]
  • [ 1570066-30-6 ]
  • [ 1570066-39-5 ]
  • 11
  • [ 673-32-5 ]
  • [ 3347-62-4 ]
  • [ 1570066-30-6 ]
  • [ 1570066-39-5 ]
  • 12
  • [ 673-32-5 ]
  • [ 119072-55-8 ]
  • [ 26807-73-8 ]
  • C29H31N3 [ No CAS ]
  • 13
  • [ 673-32-5 ]
  • [ 943835-77-6 ]
  • [ 149-73-5 ]
  • [ 1620230-41-2 ]
  • 14
  • [ 673-32-5 ]
  • [ 116332-54-8 ]
  • (E)-2-methyl-3-phenyl-1-(4-fluorophenyl)prop-2-en-1-one [ No CAS ]
  • 15
  • [ 673-32-5 ]
  • [ 95091-92-2 ]
  • [ 83463-01-8 ]
  • 16
  • [ 673-32-5 ]
  • [ 2343-22-8 ]
  • 1-(1-phenyl-2-propenyl)-5-fluoro-2,3-dihydroindole [ No CAS ]
  • C17H16FN [ No CAS ]
  • 17
  • [ 673-32-5 ]
  • [ 65826-95-1 ]
  • C18H19N [ No CAS ]
  • C18H19N [ No CAS ]
  • 18
  • [ 673-32-5 ]
  • [ 100-52-7 ]
  • [ 116332-54-8 ]
  • 2-(4-fluorophenyl)-3-methyl-4,5-diphenylfuran [ No CAS ]
YieldReaction ConditionsOperation in experiment
33% General procedure: A dry round-bottom flask under an atmosphere of argon was charged with alkyne (1 mmol), Weinreb amide (1.2 mmol), Ti(OiPr)4 (1.5 mmol, 0.44 mL), and anhydrous Et2O (10 mL). To this stirring mixture was injected i-PrMgCl (2M in Et2O, 3 mmol, 1.5 mL) dropwise over 5 minutes, the reaction was stirred for 4 hours at room temperature. The round-bottom flask was then placed in a dry-ice acetone bath and equilibrated to -78 C. In a separate dry pear-shaped flask under an atmosphere of argon BF3?OEt2 (2 mmol, 0.247 mL) was injected into a solution of aldehyde (2 mmol) in Et2O (2 mL) precooled with a dry-ice acetone bath. The BF3?OEt2-aldehyde mixture was stirred for 30 seconds then pulled up into a syringe. The solution of complexed aldehyde was then injected into the cooled reaction mixture containing the titanacycle. The cooling bath was removed and the reaction was allowed to warm to room temperature over 2 hours. At which point the reaction was quenched with 1 mL H2O, dried over magnesium sulfate, filtered, and concentrated. The crude material was subjected to flash chromatography (hexanes/CH2Cl2: 90/10).
  • 19
  • [ 673-32-5 ]
  • [ 526-47-6 ]
  • 3-cinnamyl-5-fluoro-2,3-dimethyl-3H-indole [ No CAS ]
  • 20
  • [ 673-32-5 ]
  • [ 14257-84-2 ]
  • 2-methyl-4-phenyl-2-(3-phenyl-2-propenyl)oxazol-5(2H)-one [ No CAS ]
  • 21
  • [ 673-32-5 ]
  • [ 273-34-7 ]
  • 3-(1-phenylallyl)-3H-[1,2,3]triazolo[4,5-b]pyridine [ No CAS ]
  • 22
  • [ 673-32-5 ]
  • [ 273-34-7 ]
  • 3-(1-phenylallyl)-3H-[1,2,3]triazolo[4,5-b]pyridine [ No CAS ]
  • (R)-3-(1-phenylallyl)-3H-[1,2,3]triazolo[4,5-b]pyridine [ No CAS ]
  • 23
  • [ 673-32-5 ]
  • [ 15294-81-2 ]
  • 4,5-dibromo-1-(1-phenylallyl)-1H-1,2,3-triazole [ No CAS ]
  • 24
  • [ 673-32-5 ]
  • [ 15294-81-2 ]
  • (R)-4,5-dibromo-1-(1-phenylallyl)-1H-1,2,3-triazole [ No CAS ]
  • 25
  • [ 673-32-5 ]
  • [ 615-37-2 ]
  • [ 6967-82-4 ]
  • 7-methyl-1,10-dimethyl-9-phenylphenanthrene [ No CAS ]
  • 26
  • [ 673-32-5 ]
  • [ 59046-72-9 ]
  • 1-bromo-3-methyl-2-phenylnaphthalene [ No CAS ]
YieldReaction ConditionsOperation in experiment
94% With N-Bromosuccinimide; copper(II) bis(trifluoromethanesulfonate); In 1,2-dichloro-ethane; at 80℃; for 8h;Inert atmosphere; General procedure: A solution of <strong>[59046-72-9]2-(phenylethynyl)benzaldehyde</strong> (1) (0.90 mmol, 0.185 g), alkyne (0.60 mmol), Cu(OTf)2 (0.045 mmol, 0.016 g), NXS (NBS, NCS, or NIS; 0.90 mmol) in ClCH2CH2Cl (4.0 mL) was stirred at 80 C for 8 h under a nitrogen atmosphere. The reaction mixture was diluted with CHCl3 and washed with saturated NaHCO3 aq. and brine. The organic layer was dried over MgSO4. After removal of the solvent under reduced pressure, the residue was purified by chromatography on SiO2 to give the 1-halonaphthalenes 3. Further purification was carried out a recyclable preparative HPLC, if necessary.
  • 27
  • [ 673-32-5 ]
  • [ 24892-81-7 ]
  • [ 54046-74-1 ]
  • [ 40650-77-9 ]
  • 28
  • [ 673-32-5 ]
  • [ 3894-25-5 ]
  • 6'-bromo-3-methyl-2-phenyl-1'H-spiro[indene-1,2'-quinoline] [ No CAS ]
  • 29
  • [ 673-32-5 ]
  • [ 3894-25-5 ]
  • 6'-bromo-3-methyl-2-phenyl-1'H-spiro[indene-1,2'-quinoline] [ No CAS ]
  • (S)-6'-bromo-3-methyl-2-phenyl-1'H-spiro[indene-1,2'-quinoline] [ No CAS ]
 

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