525-03-1|9H-Fluoren-9-amine| Ambeed

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 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.1
Log P_o/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 P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	2.39
Log P_o/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 P_o/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 P_o/w? Consensus Log P_o/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 1~54

1
[ 2157-52-0 ]
[ 525-03-1 ]

Yield	Reaction Conditions	Operation 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%).

References: [1]Bulletin of the Korean Chemical Society,2011,vol. 32,p. 3323 - 3326.
[2]Bulletin of the Korean Chemical Society,2011,vol. 32,p. 3448 - 3452.
[3]Organic and Biomolecular Chemistry,2019,vol. 18,p. 66 - 75.
[4]Proceedings - Indian Academy of Sciences, Section A,1941,vol. <A> 13,p. 211,216.
[5]Chemische Berichte,1925,vol. 58,p. 1437.
[6]Chemische Berichte,1896,vol. 29,p. 230.
[7]Journal of the Chemical Society,1965,p. 822 - 823.
[8]Journal of Medicinal Chemistry,2009,vol. 52,p. 5295 - 5298.
[9]Bioorganic and Medicinal Chemistry Letters,2015,vol. 25,p. 5682 - 5686.

2
[ 746-47-4 ]
[ 525-03-1 ]
[ 4440-33-9 ]

References: [1]Journal of the American Chemical Society,1932,vol. 54,p. 710,713.
Journal of the American Chemical Society,1946,vol. 68,p. 2739.

3
[ 525-03-1 ]
[ 2071-44-5 ]

References: [1]Journal of the American Chemical Society,1946,vol. 68,p. 867.
[2]Journal of the American Chemical Society,1964,vol. 86,p. 1152 - 1159.

4
[ 525-03-1 ]
[ 4440-33-9 ]

References: [1]Tetrahedron,1998,vol. 54,p. 8403 - 8410.
[2]Journal of the American Chemical Society,1956,vol. 78,p. 1653,1656.
[3]Justus Liebigs Annalen der Chemie,1926,vol. 447,p. 203.
[4]Journal of the American Chemical Society,1976,vol. 98,p. 5870 - 5877.
[5]Organic Letters,2016,vol. 18,p. 5788 - 5791.

5
[ 525-03-1 ]
[ 100-52-7 ]
[ 81532-35-6 ]

Yield	Reaction Conditions	Operation 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.

References: [1]Chemische Berichte,1908,vol. 41,p. 1246.
Justus Liebigs Annalen der Chemie,1909,vol. 370,p. 4,Anm. 8.
[2]Helvetica Chimica Acta,1981,vol. 64,p. 2524 - 2527.
[3]Chemical and Pharmaceutical Bulletin,2000,vol. 48,p. 1586 - 1592.
[4]Patent: CN107473982,2017,A .Location in patent: Paragraph 0263-0265.

6
[ 525-03-1 ]
[ 79-04-9 ]
[ 72336-24-4 ]

References: [1]Journal of Medicinal Chemistry,1980,vol. 23,p. 184 - 193.
[2]Acta Chemica Scandinavica (1947),1950,vol. 4,p. 578,580.
[3]Phosphorus, Sulfur and Silicon and the Related Elements,2004,vol. 179,p. 1449 - 1454.

7
[ 525-03-1 ]
[ 407-25-0 ]
[ 1493-54-5 ]

References: [1]Journal of Medicinal Chemistry,1999,vol. 42,p. 1687 - 1697.
[2]Monatshefte fur Chemie,1966,vol. 97,p. 1541 - 1553.
[3]Analytical Chemistry,1983,vol. 55,p. 1335 - 1340.

8
[ 930-88-1 ]
[ 525-03-1 ]
[ 222851-56-1 ]
[ 109574-57-4 ]

References: [1]Tetrahedron,1988,vol. 44,p. 4941 - 4952.

9
[ 356-42-3 ]
[ 525-03-1 ]
N-(9H-Fluoren-9-yl)-2,2,3,3,3-pentafluoro-propionamide [ No CAS ]

References: [1]Analytical Chemistry,1983,vol. 55,p. 1335 - 1340.

10
[ 525-03-1 ]
[ 4635-59-0 ]
[ 132019-53-5 ]

References: [1]Journal of Medicinal Chemistry,1991,vol. 34,p. 927 - 934.

11
[ 525-03-1 ]
[ 103335-55-3 ]
N-(9-fluorenyl)-3-oxo-4-aza-5α-androstane-17β-carboxamide [ No CAS ]

References: [1]Chemical and Pharmaceutical Bulletin,1996,vol. 44,p. 115 - 121.

12
[ 525-03-1 ]
[ 142777-65-9 ]
N-[2,6-bis(1-methylethyl)phenyl]-N'-[(9H-fluoren-9-ylamino)sulfonyl]-urea [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1996,vol. 39,p. 1243 - 1252.

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 ]

References: [1]Tetrahedron,1998,vol. 54,p. 13825 - 13832.

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 ]

References: [1]Canadian Journal of Chemistry,2001,vol. 79,p. 377 - 387.

15
[ 463-71-8 ]
[ 525-03-1 ]
[ 13733-03-4 ]

References: [1]Journal of Medicinal Chemistry,2002,vol. 45,p. 2160 - 2172.

16
[ 525-03-1 ]
[ 60979-65-9 ]
[3-(fluorenyl-9-amino)-2-hydroxypropyl]oximino-diphenylmethylene [ No CAS ]

References: [1]Pharmazie,2003,vol. 58,p. 13 - 17.

17
[ 22118-09-8 ]
[ 525-03-1 ]
[ 1026419-39-5 ]

References: [1]Journal of the American Chemical Society,2003,vol. 125,p. 9588 - 9589.
[2]Journal of Medicinal Chemistry,2010,vol. 53,p. 2482 - 2493.
[3]Proceedings of the National Academy of Sciences of the United States of America,2010,vol. 107,p. 4573 - 4578.

18
[ 927-58-2 ]
[ 525-03-1 ]
4-bromo-N-(9H-fluoren-9-yl)-butyramide [ No CAS ]

References: [1]Journal of the American Chemical Society,2003,vol. 125,p. 9588 - 9589.
[2]Proceedings of the National Academy of Sciences of the United States of America,2010,vol. 107,p. 4573 - 4578.

19
[ 4509-90-4 ]
[ 525-03-1 ]
5-bromo-pentanoic acid (9H-fluoren-9-yl)-amide [ No CAS ]

20
[ 22809-37-6 ]
[ 525-03-1 ]
6-bromo-hexanoic acid (9H-fluoren-9-yl)-amide [ No CAS ]

References: [1]Journal of the American Chemical Society,2003,vol. 125,p. 9588 - 9589.

21
[ 525-03-1 ]
[ 15486-96-1 ]
[ 879216-96-3 ]

References: [1]Journal of the American Chemical Society,2003,vol. 125,p. 9588 - 9589.
[2]Organic Letters,2006,vol. 8,p. 713 - 716.
[3]Proceedings of the National Academy of Sciences of the United States of America,2010,vol. 107,p. 4573 - 4578.
[4]Chemical Biology and Drug Design,2010,vol. 76,p. 85 - 99.

22
[ 525-03-1 ]
[ 2258-42-6 ]
[ 6638-65-9 ]

References: [1]Organic Letters,2003,vol. 5,p. 3759 - 3762.
[2]Organic and Biomolecular Chemistry,2019,vol. 18,p. 66 - 75.

23
[ 525-03-1 ]
[ 762274-48-6 ]
(1-{1-[2-(9H-fluoren-9-ylcarbamoyl)-pyrrolidine-1-carbonyl]-2,2-dimethyl-propylcarbamoyl}-ethyl)-methyl-carbamic acid tert-butyl ester [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 4417 - 4426.

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 ]

Yield	Reaction Conditions	Operation 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).

References: [1]Patent: US2006/4013,2006,A1 .Location in patent: Page/Page column 68-69.

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 ]

Yield	Reaction Conditions	Operation 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).

References: [1]Patent: US2006/4013,2006,A1 .Location in patent: Page/Page column 77.

26
[ 525-03-1 ]
[ 109-90-0 ]
1-ethyl-3-(9H-fluoren-9-yl)urea [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry,2007,vol. 15,p. 4456 - 4469.

27
[ 1943-83-5 ]
[ 525-03-1 ]
C₁₆H₁₅N₂OCl [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry,2007,vol. 15,p. 4456 - 4469.
[2]Bioorganic and Medicinal Chemistry Letters,2008,vol. 18,p. 3526 - 3531.

28
[ 525-03-1 ]
[ 595607-30-0 ]

References: [1]Organic Letters,2006,vol. 8,p. 713 - 716.
[2]Journal of the American Chemical Society,2003,vol. 125,p. 9588 - 9589.
[3]Chemical Biology and Drug Design,2010,vol. 76,p. 85 - 99.

29
[ 525-03-1 ]
[ 595607-29-7 ]

References: [1]Journal of the American Chemical Society,2003,vol. 125,p. 9588 - 9589.

30
[ 525-03-1 ]
4-azido-N-(9H-fluoren-9-yl)-butyramide [ No CAS ]

References: [1]Journal of the American Chemical Society,2003,vol. 125,p. 9588 - 9589.

31
[ 525-03-1 ]
[ 595607-32-2 ]

References: [1]Journal of the American Chemical Society,2003,vol. 125,p. 9588 - 9589.
[2]Chemical Biology and Drug Design,2010,vol. 76,p. 85 - 99.

32
[ 525-03-1 ]
[ 595607-33-3 ]

References: [1]Journal of the American Chemical Society,2003,vol. 125,p. 9588 - 9589.

33
[ 525-03-1 ]
C₂₈H₂₉N₉O₁₂P₂ [ No CAS ]

References: [1]Journal of the American Chemical Society,2003,vol. 125,p. 9588 - 9589.

34
[ 525-03-1 ]
C₂₉H₃₁N₉O₁₂P₂ [ No CAS ]

References: [1]Journal of the American Chemical Society,2003,vol. 125,p. 9588 - 9589.

35
[ 525-03-1 ]
C₃₀H₃₃N₉O₁₂P₂ [ No CAS ]

References: [1]Journal of the American Chemical Society,2003,vol. 125,p. 9588 - 9589.

36
[ 525-03-1 ]
C₃₁H₃₅N₉O₁₂P₂ [ No CAS ]

References: [1]Journal of the American Chemical Society,2003,vol. 125,p. 9588 - 9589.

37
[ 525-03-1 ]
C₃₂H₃₇N₉O₁₂P₂ [ No CAS ]

References: [1]Journal of the American Chemical Society,2003,vol. 125,p. 9588 - 9589.

38
[ 486-25-9 ]
[ 525-03-1 ]

Yield	Reaction Conditions	Operation in experiment
70%	With [pentamethylcyclopentadienyl*Ir(N-phenyl-2-pyridinecarboxamidate)Cl]; ammonium formate; In methanol; at 37℃; for 24h;	General procedure: A carbonyl compound (0.5 mmol) and Ir1 (1 mol%) were added to a 1.5-dram vial equippedwith a magnetic stir bar in methanol (2.5 mL). Solid HCOONH4 (5 mmol, 10 equiv.) was addedinto the vial and the solution was stirred at 37 C for 15 h. The solvent was evaporated underreduced pressure and then aqueous HCl was added dropwise until a pH of 1-2 was obtained. Thesolution was washed with Et2O (3×5 mL), and the aqueous layer was collected. The aqueoussolution was adjusted to pH 10-12 using KOH. The product was extracted into DCM (3×5 mL)and the combined organic phase was dried over Na2SO4, filtered, and evaporated under reducedpressure to give the isolated product.

References: [1]Tetrahedron Letters,2020,vol. 61.
[2]Journal fur praktische Chemie (Leipzig 1954),1912,vol. <2> 86,p. 129.
[3]Journal fur praktische Chemie (Leipzig 1954),1912,vol. <2> 86,p. 129.
[4]Bioorganic and Medicinal Chemistry Letters,2015,vol. 25,p. 5682 - 5686.
[5]Patent: EP2640709,2016,B1 .Location in patent: Paragraph 0210.
[6]Organic and Biomolecular Chemistry,2019,vol. 18,p. 66 - 75.

39
[ 525-03-1 ]
[ 140-88-5 ]
[ 146967-83-1 ]

Yield	Reaction Conditions	Operation in experiment
	In ethanol; dichloromethane;	a) Preparation of N-(9-fluorenyl)-β-alanine ethyl ester 1.0 ml of ethyl acrylate was added to a solution of <strong>[525-03-1]9-aminofluorene</strong> (1.24 g) in ethanol (20 ml). The resultant mixture was stirred at 80 C. for 5 hours and, then, at room temperature for 36 hours. The residue obtained by condensing the reaction mixture was dissolved in methylene chloride and, then, washed with saturated saline, dried over anhydrous magnesium sulfate, and concentrated. The residue was purified by a silica gel column chromatography (eluding solution: methylene chloride-ether) to give 1.25 g of N-(9-fluorenyl)-β-alanine ethyl ester.

References: [1]Patent: US5332734,1994,A .

40
[ 3017-32-1 ]
[ 525-03-1 ]
[ 3218-02-8 ]
[ 294181-72-9 ]
[ 762241-25-8 ]

Yield	Reaction Conditions	Operation in experiment
		It is disclosed herein that the display of side chains identified as activein galanin or those of the nonpeptide galanin receptor agonist galnon on arigid platform creates a compound capable of recognition by the receptorGalR1. Mixtures of 3 to 4 amines were coupled to the triacid platform (D. Mink,et al., Tetrahedron Lett, (1998) 39, 5709-5712; G. Haberhauer, et al.,Tetrahedron Lett, (2000) 41, 5013-5016; and L. Somogyi, et al., Tetrahedron,(2001) 57, 1699-1708) and obtained small combinatorial libraries. Activemixtures were obtained (after deblocking with trifluoroacetic acid) from theamines shown: cyclohexylmethyl amine, 2; fluorenyl amine 3 ande-t-BOC-/-lysine methyl ester 4. This mixture (11 compounds) was fractionatedby HPLC and the most active compound (structure 5, Galmic, or itscyclodiastereomer) was identified by mass spectrometry. The individualmolecule was prepared by total synthesis which will be described elsewhere. Physical Characterization of Galmic:1H NMR-300 MHz (CDCIs): 9.01 (s, NH); 8.94 (s, NH); 8.89 (s, NH); 7.97 (sbroad, 3H); 7.65 (d, J=7.5 Hz, 2H); 7.55 (d, J=7.2 Hz, 1H); 7.42-7.19 (m, 5H);6.87 (pseudo t, J=5.4 Hz, 1H); 6.15 (d, J=8.4 Hz, 1H); 4.55 (m broad, 1H); 3.61(s, 3H); 3.38 (s broad, 1H); 3.12 (m, 1H); 2.90 (m, 3H); 2.70 (s, 3H); 2.65 (s,6H); 2.19 (s, 3H); 2.09 (s, 3H); 2.04 (s, 3H); 2.00-1.28 (m, 14H); 1.20-1.04 (m,3H); 0.92-0.76 (m, 2H).13C NMR-75 (CDCIs): 171.61; 168.81; 167.39; 160.44;160.41; 160.11; 159.97; 159.17; 156.09; 156.03; 155.91; 143.62; 143.39;140.50; 140.43; 128.67 (CH); 128.58 (CH); 127.85 (CH); 127.65 (CH); 124.97(CH); 124.72 (CH); 119.87 (CH); 60.68; 60.45; 59.90; 55.34 (CH); 52.46 (CHs);52.16 (CH); 46.27 (CHa); 39.55 (CHa); 37.74 (CH); 30.63 (CHa); 26.43 (CHa);26.23 (CHa); 25.80 (CHa); 21.69 (CHs); 21.50 (CHs); 21.44 (CHs); 11.89 (3CHs). MALDI-FTMS [M+H]+: expected: 989.4510; observed: 989.4508.

References: [1]Patent: WO2006/4841,2006,A2 .Location in patent: Page/Page column 17; 2/9.

41
[ 525-03-1 ]
[ 620179-31-9 ]
C₂₇H₂₆N₂O₃ [ No CAS ]

References: [1]Tetrahedron,2008,vol. 64,p. 1515 - 1522.

42
[ 64154-78-5 ]
[ 525-03-1 ]
[ 1059629-09-2 ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine; In tetrahydrofuran; at 20℃; for 2h;	Example 9N1-(9H-9-FluorBnyl)-4-(benzyloxy)-5-methoxy-2-nitrobenzamide { 7e) [DMF was added to a stirred suspension of 4- benzoyloxy-5-methoxy -2-nitro benzoic acid (6)(0:500mg, 1.65 mmol) and thionyl chloride (3 ml) in dry benzene(30 ml) and the stirring was continued for 6h. The benzene was evaporated in vacuum and the resultant oil dissolved in dry THF (50 ml) and added dropwise over a period of 1h to a stirred suspension of 9H-9-fluorenamine (326,15.6mmol) triethylamine (5ml,). After the completion of addition, the reaction mixture was brought to ambient temperature and stirred for an additional hour. The THF was evaporated in vacuum and the aqueous layer was washed with ethyl acetate.The aqueous phase was then adjusted to pH 3 using 6 N HCI and extracted with ethyl acetate and washed with brine, dried over Na2SO4 and evaporated in vacuum to afford the crude product of (7e) (620 mg in 80% yield).1H NMR (CDCl3) δ 3.95 (s, 3H), 5.20 (s, 2H), 5.70 (s, IH), 6.70 (s, IH), 7.00-7.41 (m, 5H), 7.45-7.706 (m, 9H); FABMS: 466 (M+H)

References: [1]Patent: WO2008/114275,2008,A2 .Location in patent: Page/Page column 16.

43
C₂₆H₁₉NO [ No CAS ]
[ 92-83-1 ]
[ 525-03-1 ]

References: [1]Organic Letters,2008,vol. 10,p. 4689 - 4691.

44
[ 525-03-1 ]
[ 100-52-7 ]
[ 81532-35-6 ]

References: [1]Organic Letters,2010,vol. 12,p. 264 - 267.
[2]Organic Letters,2009,vol. 11,p. 2321 - 2324.
[3]Chemical Communications,2014,vol. 50,p. 13041 - 13044.
[4]Journal of the American Chemical Society,2016,vol. 138,p. 13103 - 13106.
[5]Chemical Science,2022,vol. 13,p. 3740 - 3747.

45
[ 32315-10-9 ]
[ 525-03-1 ]
[ 131056-82-1 ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine; In 1,2-dichloro-ethane;Reflux;	To a solution of 25a (0.25 g) and triethylamine (1 mL) in 1,2-dichloroethane (10 mL), was added triphosgene (0.5 g) with stirring. The mixture was stirred at room temperature for 1 h, and heated to supernatant. Then the mixture was condensed, washed with acetone and filtered to obtain a solution of 24a in acetone. This solution was used directly for next reaction. To the solution was added 23c (0.37g) with stirring at room temperature. Then the mixture was reacted at room temperature for 10 h. The solvent was evaporated in vacuum to give the crude product. It was purified by flash column chromatography on silica gel, eluted with a mixture of THF/ DCM/PE (1:3:5, v/v/v), to afford 4p (0.38g, 62%) as a white solid: mp 245-248 C; 1H NMR (400 MHz, DMSO-d6) δ: 7.82 (d, J = 7.5 Hz, 2H), 7.51 (t, J = 7.9 Hz, 6H), 7.39 (t, J = 7.3 Hz, 6H), 7.35-7.29 (m, 2H), 7.26 (t, J = 7.4 Hz, 2H), 7.20 (t, J = 8.4 Hz, 1H), 6.74 (d, J = 8.4 Hz, 2H), 6.44 (d, J = 8.6 Hz, 1H), 5.88-5.77 (m, 2H), 5.16 (s, 4H), 4.52 (d, J = 4.5 Hz, 2H).

References: [1]Journal of Medicinal Chemistry,2009,vol. 52,p. 5295 - 5298.
[2]Bioorganic and Medicinal Chemistry Letters,2015,vol. 25,p. 5682 - 5686.

46
[ 525-03-1 ]
[ 590-17-0 ]
2-(9H-fluoren-9-yl)aminoacetonitrile [ No CAS ]

References: [1]Heterocycles,2011,vol. 82,p. 1633 - 1644.

47
[ 5978-75-6 ]
[ 525-03-1 ]

References: [1]Journal of the American Chemical Society,2014,vol. 136,p. 4500 - 4503.
[2]Applied Organometallic Chemistry,2019,vol. 33.

48
[ 525-03-1 ]
[ 590-86-3 ]
(E)-N-(2-methylpropylidene)-9H-fluoren-9-amine [ No CAS ]

References: [1]Journal of the American Chemical Society,2014,vol. 136,p. 4500 - 4503.

49
[ 525-03-1 ]
[ 590-86-3 ]
[ 1580458-79-2 ]

References: [1]Journal of the American Chemical Society,2014,vol. 136,p. 4500 - 4503.

50
[ 104-53-0 ]
[ 525-03-1 ]
[ 1580458-75-8 ]

Yield	Reaction Conditions	Operation in experiment
	In dichloromethane; at 20℃; for 0.5h;Molecular sieve;	9H-fluoren-9-amine (English name: 9H-fluoren-9-amine, 1 mmol),Phenylpropanal (1 mmol) was stirred with molecular sieves (0.3 g) in dichloromethane (5 ml) at room temperature for half an hour, then filtered and the solvent removed to give Substrate-1.1-6.

References: [1]Journal of the American Chemical Society,2014,vol. 136,p. 4500 - 4503.
[2]Patent: CN107473982,2017,A .Location in patent: Paragraph 0282-0284.

51
[ 525-03-1 ]
[ 75-07-0 ]
[ 1580458-76-9 ]

References: [1]Journal of the American Chemical Society,2014,vol. 136,p. 4500 - 4503.

52
[ 1030603-66-7 ]
[ 525-03-1 ]
[ 1614219-61-2 ]

Yield	Reaction Conditions	Operation in experiment
	In tetrahydrofuran; at 70℃; for 72h;Inert atmosphere;	General procedure: To a solution of 2-aminopyridine (R = 2-pyridinyl, 1.036 g, 0.011 mol) in dryTHF (20 mL) at 70 oC under an atmosphere of Ar, the solution of intermediate 2(2.82 g, 0.011 mol) in THF (20 mL) was added dropwise over a period of 30 min. Then the mixture was stirred at 70 oC for three days. THF was removed and theresidue was purified by column chromatography on silica gel to furnish intermediate3 (R = 2-pyridinyl, 2.0 g, 52% yield).

References: [1]Tetrahedron Letters,2014,vol. 55,p. 3697 - 3700.

53
[ 525-03-1 ]
[ 67-64-1 ]
N-isopropyl-9H-fluoren-9-amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
87%		Acetone (1.50 mL, 5.5 mmol, 2.0 eq.) was added to a stirring solution of 9H-fluoren-9-amine (500 mg, 2.76 mmol, 1.0 eq.) in THF (10 mL) at room temperature. After 5 min, NaB(OAc)3H (0.87 g, 2.84 mmol, 1.5 eq.) was added into the reaction mixture at room temperature and the resulting suspension was stirred for 48 h. Et2O (20 mL) and NaHCO3 (aq. sat., ca 20 mL) were added to the suspension and stirring was continued for 30 min. The mixture was partitioned between the aqueous and Et2O layers and the aqueous phase extracted with Et2O (3×20 mL). The combined organic phase was dried (MgSO4), filtered and concentrated under reduced pressure to afford the desired title product as a colourless oil (0.535 g, 2.39 mmol, 87%). The amine was used without further purification. 1H NMR (400 MHz, CDCl3) b 7.67-7.81 (m, 4 H), 7.33-7.49 (m, 4 H), 4.96 (s, 1 H), 3.30 (dt, J=12.2, 6.1 Hz, 1 H), 2.07 (br. s., 1 H), 1.18 (d, J=6.4 Hz, 6 H). 13C NMR (100 MHz, CDCl3) b ppm 159.6, 147.5, 129.2, 118.7, 112.0, 111.8, 55.0, 54.9, 45.4, 24.6, 23.8, 21.9. HRMS (ESI) m/z calcd for C16H18N [M]+: 224.1434, found: 224.1443. IR (vmax/cm-1) 2961, 1600, 1256, 1047, 749.

References: [1]Organic Letters,2015,vol. 17,p. 912 - 915.
[2]Patent: US9636670,2017,B2 .Location in patent: Page/Page column 57.

54
[ 32002-72-5 ]
[ 525-03-1 ]
1-(9H-fluoren-9-yl)-3-(2-methyl-4-phenyl-1,3-thiazol-5-yl)urea [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		COMPOUND 2 l-(9H-Fluoren-9-yl)-3-(2-methyl-4-phenylthiazol-5-yl)urea To a solution of 2-methyl-4-phenyl-l,3-thiazole-5-carboxylic acid (20 mg, 0.091 mmol) and diphenylphosphorylazide (28 mg, 0.10 mmol) in toluene (1 mL) was added TEA (0.025 mL, 0.18 mmol). The resulting mixture was stirred at 23 C for 1 h and then heated at reflux for 1 h. The reaction mixture was cooled to 23 C and a solution of 9H-fluoren-9-amine (16 mg, 0.091 mmol) in toluene (1 mL) was added. The resulting mixture was stirred for 16 h at 23 C, then concentrated. The residue was purified by prep-HPLC (5-95% acetonitrile + 0.1% trifluoroacetic acid in water) to give the title compound. MS : m/z = 381.1 (M+H). 1H NMR (500 MHz, DMSO): δ 8.72 (s, 1 H); 7.86 (d, / = 7.6 Hz, 2 H); 7.65 (d, / = 7.7 Hz, 2 H); 7.59 (d, / = 7.5 Hz, 2 H); 7.41-7.45 (m, 4 H); 7.29-7.37 (m, 4 H); 5.86 (d, / = 8.0 Hz, 1 H); 2.58 (s, 3 H).
		To a solution of 2-methyl-4-phenyl-l,3-thiazole-5-carboxylic acid (20 mg, 0.091 mmol) and diphenylphosphorylazide (28 mg, 0.10 mmol) in toluene (1 mL) was added TEA (0.025 mL, 0.18 mmol). The resulting mixture was stirred at 23 C for 1 h and then heated at reflux for 1 h. The reaction mixture was cooled to 23 C and a solution of 9H-fluoren-9-amine (16 mg, 0.091 mmol) in toluene (1 mL) was added. The resulting mixture was stirred for 16 h at 23 C, then concentrated. The residue was purified by prep-HPLC (5-95% acetonitrile + 0.1% trifluoroacetic acid in water) to give the title compound. MS: mlz = 381.1 (M+H). NMR (500 MHz, DMSO): δ 8.72 (s, 1 H); 7.86 (d, J= 7.6 Hz, 2 H); 7.65 (d, J= 7.7 Hz, 2 H); 7.59 (d, J= 7.5 Hz, 2 H); 7.41-7.45 (m, 4 H); 7.29-7.37 (m, 4 H); 5.86 (d, J= 8.0 Hz, 1 H); 2.58 (s, 3 H).

References: [1]Patent: WO2015/39334,2015,A1 .Location in patent: Page/Page column 42-43.
[2]Patent: WO2015/42088,2015,A1 .Location in patent: Page/Page column 43.

Historical Records

Technical Information

• Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Chan-Lam Coupling Reaction • Hydride Reductions • Leuckart-Wallach Reaction • Mannich Reaction • Petasis Reaction • Preparation of Amines • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Specialized Acylation Reagents-Vilsmeier Reagent • Ugi Reaction

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P378
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CAS No.: 525-03-1

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