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Chemical Structure| 525-03-1 Chemical Structure| 525-03-1

Structure of 525-03-1

Chemical Structure| 525-03-1

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CAS No.: 525-03-1

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Product Details of [ 525-03-1 ]

CAS No. :525-03-1
Formula : C13H11N
M.W : 181.23
SMILES Code : NC1C2=C(C3=C1C=CC=C3)C=CC=C2
MDL No. :MFCD00871339
InChI Key :OUGMRQJTULXVDC-UHFFFAOYSA-N
Pubchem ID :10671

Safety of [ 525-03-1 ]

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

Computational Chemistry of [ 525-03-1 ] Show Less

Physicochemical Properties

Num. heavy atoms 14
Num. arom. heavy atoms 12
Fraction Csp3 0.08
Num. rotatable bonds 0
Num. H-bond acceptors 1.0
Num. H-bond donors 1.0
Molar Refractivity 57.6
TPSA ?

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

26.02 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

2.1
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

2.18
Log Po/w (WLOGP)?

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

2.39
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.

2.68
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

2.85
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

2.44

Water Solubility

Log S (ESOL):?

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

-2.97
Solubility 0.194 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.

-2.36
Solubility 0.791 mg/ml ; 0.00437 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

-4.6
Solubility 0.00459 mg/ml ; 0.0000254 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

 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

 Yes
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.

-5.86 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

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)

 2.42

Application In Synthesis of [ 525-03-1 ]

* 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 [ 525-03-1 ]

[ 525-03-1 ] Synthesis Path-Downstream   1~31

  • 1
  • [ 2157-52-0 ]
  • [ 525-03-1 ]
YieldReaction ConditionsOperation in experiment
With acetic acid; zinc; In water; at 110℃; for 1h; To a 110 C stirred solution of 9H-fluoren-9-one oxime (26a, 3.0 g) in 50 mL of glacial acetic acid (47.5 mL) and water (2.5 ml) was added zinc dust (6.0 g) in small portions. After 1 h, the solution was filtered, concentrated. The residue was treated with 5 N HCl (60 mL), and then the mixture was allowed to cool to 0 C. After 10 h of stirring, the mixture was filtered, to give 9-fluorenone-oxime hydrochloride, which was basified with ammonia, the amine being finally crystallized from light petroleum as white solid: mp 60-61 C (lit.4 61-63C); 1H-NMR (400 MHz, CDCl3) δ: 4.91 (s, 1H), 7.32 (t, 2H), 7.45 (t, 2H), 7.71 (d, 2H), 7.79 (d, 2H); EI-MS m/z 180.1 (M+, 100%).
  • 2
  • [ 746-47-4 ]
  • [ 525-03-1 ]
  • [ 4440-33-9 ]
  • 3
  • [ 525-03-1 ]
  • [ 2071-44-5 ]
  • 5
  • [ 525-03-1 ]
  • [ 100-52-7 ]
  • [ 81532-35-6 ]
YieldReaction ConditionsOperation in experiment
In dichloromethane; at 20℃; for 0.5h;Molecular sieve; The 9H-fluorene-9-amine (English name:9H-fluoren-9-amine, 1 mmol), benzaldehyde (1 mmol) and molecular sieves (0.3 g) were stirred in dichloromethane (5 ml) at room temperature for half an hour, then filtered and the solvent removed to give the substrate - 1.1-1.
  • 8
  • [ 930-88-1 ]
  • [ 525-03-1 ]
  • [ 222851-56-1 ]
  • [ 109574-57-4 ]
  • 9
  • [ 356-42-3 ]
  • [ 525-03-1 ]
  • N-(9H-Fluoren-9-yl)-2,2,3,3,3-pentafluoro-propionamide [ No CAS ]
  • 10
  • [ 525-03-1 ]
  • [ 4635-59-0 ]
  • [ 132019-53-5 ]
  • 11
  • [ 525-03-1 ]
  • [ 103335-55-3 ]
  • N-(9-fluorenyl)-3-oxo-4-aza-5α-androstane-17β-carboxamide [ No CAS ]
  • 12
  • [ 525-03-1 ]
  • [ 142777-65-9 ]
  • N-[2,6-bis(1-methylethyl)phenyl]-N'-[(9H-fluoren-9-ylamino)sulfonyl]-urea [ No CAS ]
  • 13
  • [ 525-03-1 ]
  • tert-butyl (3R)-([(1S)-1-carboxy-(2,2-dimethyl)propyl]amino}carbonyl)-6-phenylhexanoate [ No CAS ]
  • tert-butyl (3R)-([(1R)-2,2-dimethyl-1-([9-fluorenyl]amino}carbonyl)propyl]amino}carbonyl)-6-phenylhexanoate [ No CAS ]
  • tert-butyl (3R)-([(1S)-2,2-dimethyl-1-([9-fluorenyl]amino}carbonyl)propyl]amino}carbonyl)-6-phenylhexanoate [ No CAS ]
  • 14
  • [ 525-03-1 ]
  • [ 104164-02-5 ]
  • Acetic acid (6R,7S)-2-(9H-fluoren-9-ylcarbamoyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-aza-bicyclo[4.2.0]oct-2-en-3-ylmethyl ester [ No CAS ]
  • 15
  • [ 463-71-8 ]
  • [ 525-03-1 ]
  • [ 13733-03-4 ]
  • 16
  • [ 525-03-1 ]
  • [ 60979-65-9 ]
  • [3-(fluorenyl-9-amino)-2-hydroxypropyl]oximino-diphenylmethylene [ No CAS ]
  • 20
  • [ 22809-37-6 ]
  • [ 525-03-1 ]
  • 6-bromo-hexanoic acid (9<i>H</i>-fluoren-9-yl)-amide [ No CAS ]
  • 23
  • [ 525-03-1 ]
  • [ 762274-48-6 ]
  • (1-{1-[2-(9<i>H</i>-fluoren-9-ylcarbamoyl)-pyrrolidine-1-carbonyl]-2,2-dimethyl-propylcarbamoyl}-ethyl)-methyl-carbamic acid <i>tert</i>-butyl ester [ No CAS ]
  • 24
  • [3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]propiolic acid [ No CAS ]
  • [ 525-03-1 ]
  • N-(9H-fluoren-9-yl)-3-(3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl)propiolic acid amide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With benzotriazol-1-yloxytris(dimethylamino)phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20℃; A DMF (2 mL) solution of [3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]propiolic acid (74 mg) and <strong>[525-03-1]9-aminofluorene</strong> (65 mg) and BOP (133 mg) and N,N'-IPEA (77 μL) was agitated at room temperature overnight. Water and chloroform were added to the reaction solution, the organic layer was partitioned and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (Carrier:Chromatorex NH, elution solvent:heptane-ethyl acetate system), and 45 mg of the title compound was obtained. ESI-MS; m/z420 [M++H]. 1H-NMR (DMSO-d6) δ (ppm): 2.14 (s, 3H), 3.86 (s, 3H), 6.11 (d, J=8.0 Hz, 1H), 7.18 (s, 1H), 7.26 (d, J=6.4 Hz, 1H), 7.34-7.47 (m, 6H), 7.55 (d, J=7.6 Hz, 2H), 7.84 (s, 1H), 7.88 (d, J=7.6 Hz, 2H), 9.47 (d, J=8.0 Hz, 1H).
  • 25
  • (E)-3-[4-(1H-imidazol-1-yl)-3-methoxyphenyl)acrylic acid [ No CAS ]
  • [ 525-03-1 ]
  • (E)-N-(9H-fluoren-9-yl)-3-[4-(1H-imidazol-1-yl)-3-methoxyphenyl]acrylicamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20℃; To a DMF (70 mL) solution of (E)-3-[4-(1H-imidazol-1-yl)-3-methoxyphenyl)acrylic acid (3.50 g), <strong>[525-03-1]9-aminofluorene</strong> (2.40 g), IPEA (7.5 mL), EDC (3.00 g) and HOBT (2.10 g) were added one by one, and the reaction solution was agitated at room temperature overnight. After confirming disappearance of the starting materials, water and ethyl acetate were added to the reaction solution, and the organic layer was partitioned. After the obtained organic layer was washed with a saturated saline solution, it was dried over anhydrous magnesium sulfate and concentrated under reduced pressure. The residue was purified by silica gel chromatography (elution solvent:hexane:ethyl acetate=1:1→ethyl acetate→ethyl acetate:ethanol=10:1), and 2.20 g of the title compound was obtained. The physical properties of the compound are as follows. 1H-NMR (CDCl3) δ (ppm): 7.80 (s, 1H), 7.76 (d, J=16 Hz, 1H), 7.72 (d, J=7.2 Hz, 2H), 7.63 (d, J=7.2 Hz, 2H), 7.42 (t, J=7.2 Hz, 2H), 7.32 (dt, J=1.2 Hz, 7.2 Hz, 2H), 7.28 (d, J=8.4 Hz, 1H), 7.19-7.22 (m, 2H), 7.16-7.17 (m, 2H), 6.47 (d, J=16 Hz, 1H), 6.39 (d, J=8.8 Hz, 1H), 6.00 (d, J=8.8 Hz, 1H), 3.88 (s, 3H).
  • 26
  • [ 525-03-1 ]
  • [ 109-90-0 ]
  • 1-ethyl-3-(9H-fluoren-9-yl)urea [ No CAS ]
  • 30
  • [ 525-03-1 ]
  • 4-azido-<i>N</i>-(9<i>H</i>-fluoren-9-yl)-butyramide [ No CAS ]
 

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