[ CAS No. 51135-91-2 ] {[proInfo.proName]}

Name: 51135-91-2|4-Amino-2,3-dihydro-1H-inden-1-one|97%
Brand: Ambeed
SKU: A378585
Price: 17.0 USD
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Quality Control of [ 51135-91-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 51135-91-2 ]

SDS Specification

Alternatived Products of [ 51135-91-2 ]

Product Details of [ 51135-91-2 ]

CAS No. :	51135-91-2	MDL No. :	MFCD06656902
Formula :	C₉H₉NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HCPYYLKYVRPDKI-UHFFFAOYSA-N
M.W :	147.17	Pubchem ID :	22170214
Synonyms :

Calculated chemistry of [ 51135-91-2 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.89
TPSA :	43.09 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	0.98
Log Po/w (WLOGP) :	1.41
Log Po/w (MLOGP) :	1.05
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	1.36

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.77
Solubility :	2.48 mg/ml ; 0.0168 mol/l
Class :	Very soluble
Log S (Ali) :	-1.47
Solubility :	4.95 mg/ml ; 0.0336 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.74
Solubility :	0.27 mg/ml ; 0.00184 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.42

Safety of [ 51135-91-2 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 51135-91-2 ]

* 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.

Upstream synthesis route of [ 51135-91-2 ]
Downstream synthetic route of [ 51135-91-2 ]

[ 51135-91-2 ] Synthesis Path-Upstream 1~10

1
[ 51135-91-2 ]
[ 15115-59-0 ]

Reference： [1] Bioorganic and medicinal chemistry, 2003, vol. 11, # 2, p. 251 - 263

2
[ 51135-91-2 ]
[ 151-50-8 ]
[ 60899-34-5 ]

Reference： [1] Journal fuer Praktische Chemie (Leipzig), 1934, vol. <2> 139, p. 94

3
[ 24623-25-4 ]
[ 24623-24-3 ]
[ 51135-91-2 ]
[ 69975-65-1 ]

Yield	Reaction Conditions	Operation in experiment
87%	With ammonium chloride In ethanol at 90℃; for 1 h;	EXAMPLE 129B 6-amino-1-indanone [0367] A solution of Example 129A (19.68 g, 111 mmol) in ethanol (111 mL) was treated sequentially with iron powder (43.0 g, 770 mmol) and solid ammonium chloride (3.70 g, 69.2 mmol). The resulting suspension was stirred at 90° C. for 1 hour, cooled to room temperature, diluted with brine, and extracted with diethyl ether (4.x.100 mL). The combined organic layers were dried (MgSO4), filtered, and concentrated to provide the desired product as a 6:1 mixture of 6-amino- and 4-amino-1-indanone (14.20 g, 87percent). 1H NMR (300 MHz, DMSO-d6, 6-amino-1-indanone) δ 7.21 (d, 1H), 6.92 (dd, 1H), 6.75 (d, 1H), 5.27 (br s, 2H), 2.90 (t, 2H), 2.54 (m, 2H); 1H NMR (300 MHz, DMSO-d6), 4-amino-1-indanone) δ 7.10 (t, 1H), 6.81 (m, 2H), 2.80 (m, 2H), 2.59 (m, 2H).

Reference： [1] Patent: US2004/167128, 2004, A1, . Location in patent: Page 39

4
[ 24623-25-4 ]
[ 51135-91-2 ]

Reference： [1] Collection of Czechoslovak Chemical Communications, 1958, vol. 23, p. 1902,1907
[2] Collection of Czechoslovak Chemical Communications, 1958, vol. 23, p. 1902,1907
[3] Journal fuer Praktische Chemie (Leipzig), 1934, vol. <2> 139, p. 94
[4] Patent: US3988460, 1976, A,

5
[ 85397-21-3 ]
[ 51135-91-2 ]

Reference： [1] Journal fuer Praktische Chemie (Leipzig), 1934, vol. <2> 139, p. 94

6
[ 645-45-4 ]
[ 51135-91-2 ]

Reference： [1] Journal of the Chemical Society, 1923, vol. 123, p. 1482,1508

7
[ 861325-73-7 ]
[ 51135-91-2 ]

Reference： [1] Journal of the Chemical Society, 1923, vol. 123, p. 1482,1508

8
[ 83-33-0 ]
[ 51135-91-2 ]
[ 69975-65-1 ]

Reference： [1] Journal of the Chemical Society, 1923, vol. 123, p. 1482,1508

9
[ 24623-25-4 ]
[ 24623-24-3 ]
[ 51135-91-2 ]
[ 69975-65-1 ]

Yield	Reaction Conditions	Operation in experiment
87%	With ammonium chloride In ethanol at 90℃; for 1 h;	EXAMPLE 129B 6-amino-1-indanone [0367] A solution of Example 129A (19.68 g, 111 mmol) in ethanol (111 mL) was treated sequentially with iron powder (43.0 g, 770 mmol) and solid ammonium chloride (3.70 g, 69.2 mmol). The resulting suspension was stirred at 90° C. for 1 hour, cooled to room temperature, diluted with brine, and extracted with diethyl ether (4.x.100 mL). The combined organic layers were dried (MgSO4), filtered, and concentrated to provide the desired product as a 6:1 mixture of 6-amino- and 4-amino-1-indanone (14.20 g, 87percent). 1H NMR (300 MHz, DMSO-d6, 6-amino-1-indanone) δ 7.21 (d, 1H), 6.92 (dd, 1H), 6.75 (d, 1H), 5.27 (br s, 2H), 2.90 (t, 2H), 2.54 (m, 2H); 1H NMR (300 MHz, DMSO-d6), 4-amino-1-indanone) δ 7.10 (t, 1H), 6.81 (m, 2H), 2.80 (m, 2H), 2.59 (m, 2H).

Reference： [1] Patent: US2004/167128, 2004, A1, . Location in patent: Page 39

10
[ 83-33-0 ]
[ 51135-91-2 ]
[ 69975-65-1 ]

Reference： [1] Journal of the Chemical Society, 1923, vol. 123, p. 1482,1508

[ 51135-91-2 ] Synthesis Path-Downstream 1~41

1
[ 24623-25-4 ]
[ 51135-91-2 ]

Yield	Reaction Conditions	Operation in experiment
	aluminum nickel; In 1,4-dioxane; methanol;	27.5 g 4-nitroindan-1-one were dissolved in 410 ml dioxan and 252 ml methanol and hydrogenated with hydrogen in the presence of Raney nickel at 50 C to give 4-amino-indan-1-one.
	With palladium 10% on activated carbon; hydrogen; In methanol; at 20℃; for 6h;	To a solution of compound 2 (4-nitro-2,3-dihydro-1H-inden-1-one, 0.50g, 1 equiv) and Pd/C (10%wt, 100 mg, 20%) in methanol (10ml) was degased with H2, and the solution was stirred for 6 hours at rt. Then, Pd/C was filtrated off and the solution was concentrated in vacuo to get target product (3).

Reference： [1]Collection of Czechoslovak Chemical Communications,1958,vol. 23,p. 1902,1907
[2]Collection of Czechoslovak Chemical Communications,1958,vol. 23,p. 1902,1907
[3]Journal fur praktische Chemie (Leipzig 1954),1934,vol. <2> 139,p. 94
[4]Patent: US3988460,1976,A
[5]Bioorganic and Medicinal Chemistry Letters,2019,vol. 29,p. 1090 - 1093
[6]Cell Chemical Biology,2019,vol. 26,p. 1027 - 22,1035

2
[ 51135-91-2 ]
[ 151-50-8 ]
[ 60899-34-5 ]

Reference： [1]Journal fur praktische Chemie (Leipzig 1954),1934,vol. <2> 139,p. 94

3
[ 861325-73-7 ]
[ 51135-91-2 ]

Reference： [1]Journal of the Chemical Society,1923,vol. 123,p. 1482,1508

4
[ 51135-91-2 ]
[ 108-24-7 ]
[ 173252-63-6 ]

Reference： [1]Journal of the Chemical Society,1923,vol. 123,p. 1482,1508

5
[ 51135-91-2 ]
[ 98-88-4 ]
N-(1-oxo-indan-4-yl)-benzamide [ No CAS ]

Reference： [1]Journal fur praktische Chemie (Leipzig 1954),1934,vol. <2> 139,p. 94

6
[ 83-33-0 ]
[ 51135-91-2 ]
[ 69975-65-1 ]

Reference： [1]Journal of the Chemical Society,1923,vol. 123,p. 1482,1508

8
[ 7647-01-0 ]
[ 64-17-5 ]
[ 861325-73-7 ]
tin (II)-chloride [ No CAS ]
[ 51135-91-2 ]

Reference： [1]Journal of the Chemical Society,1923,vol. 123,p. 1482,1508

9
compound of 6-nitro-hydrindone-⁽¹⁾ with 4-nitro-hydrindone-⁽¹⁾ [ No CAS ]
[ 51135-91-2 ]
[ 69975-65-1 ]

Reference： [1]Journal of the Chemical Society,1923,vol. 123,p. 1482,1508

10
[ 51135-91-2 ]
[ 75-36-5 ]
[ 173252-63-6 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2000,vol. 10,p. 591 - 596

11
[ 51135-91-2 ]
[ 15115-59-0 ]

Reference： [1]Bioorganic and medicinal chemistry,2003,vol. 11,p. 251 - 263

12
[ 51135-91-2 ]
[ 511533-35-0 ]

Reference： [1]Bioorganic and medicinal chemistry,2003,vol. 11,p. 251 - 263

13
[ 51135-91-2 ]
[ 511533-11-2 ]

Reference： [1]Bioorganic and medicinal chemistry,2003,vol. 11,p. 251 - 263

14
[ 51135-91-2 ]
5-chloro-1-(2,4-dichloro-phenyl)-1,4-dihydro-indeno[1,2-c]pyrazole-3-carbonyl chloride [ No CAS ]

Reference： [1]Bioorganic and medicinal chemistry,2003,vol. 11,p. 251 - 263

15
[ 51135-91-2 ]
[ 511533-23-6 ]

Reference： [1]Bioorganic and medicinal chemistry,2003,vol. 11,p. 251 - 263

16
[ 51135-91-2 ]
5-chloro-1-(2’,4’-dichlorophenyl)-N-piperidin-1-yl-1,4-dihydroindeno[1,2-c]pyrazole-3-carboxamide [ No CAS ]

Reference： [1]Bioorganic and medicinal chemistry,2003,vol. 11,p. 251 - 263

17
[ 51135-91-2 ]
[ 173252-61-4 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2000,vol. 10,p. 591 - 596

18
[ 51135-91-2 ]
[ 173252-91-0 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2000,vol. 10,p. 591 - 596

19
[ 51135-91-2 ]
[ 173252-60-3 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2000,vol. 10,p. 591 - 596

20
[ 51135-91-2 ]
9-(3-methylureido)-5H,10H-imidazo[1,2-a]indeno[1,2-e]pyrazine-4-one [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2000,vol. 10,p. 591 - 596

21
[ 85397-21-3 ]
[ 51135-91-2 ]

Reference： [1]Journal fur praktische Chemie (Leipzig 1954),1934,vol. <2> 139,p. 94

22
[ 645-45-4 ]
[ 51135-91-2 ]

Reference： [1]Journal of the Chemical Society,1923,vol. 123,p. 1482,1508

23
[ 24623-25-4 ]
[ 24623-24-3 ]
[ 51135-91-2 ]
[ 69975-65-1 ]

Yield	Reaction Conditions	Operation in experiment
87%	With ammonium chloride;iron; In ethanol; at 90℃; for 1h;	EXAMPLE 129B 6-amino-1-indanone [0367] A solution of Example 129A (19.68 g, 111 mmol) in ethanol (111 mL) was treated sequentially with iron powder (43.0 g, 770 mmol) and solid ammonium chloride (3.70 g, 69.2 mmol). The resulting suspension was stirred at 90 C. for 1 hour, cooled to room temperature, diluted with brine, and extracted with diethyl ether (4×100 mL). The combined organic layers were dried (MgSO4), filtered, and concentrated to provide the desired product as a 6:1 mixture of 6-amino- and 4-amino-1-indanone (14.20 g, 87%). 1H NMR (300 MHz, DMSO-d6, 6-amino-1-indanone) delta 7.21 (d, 1H), 6.92 (dd, 1H), 6.75 (d, 1H), 5.27 (br s, 2H), 2.90 (t, 2H), 2.54 (m, 2H); 1H NMR (300 MHz, DMSO-d6), 4-amino-1-indanone) delta 7.10 (t, 1H), 6.81 (m, 2H), 2.80 (m, 2H), 2.59 (m, 2H).

Reference： [1]Patent: US2004/167128,2004,A1 .Location in patent: Page 39

24
[ 51135-91-2 ]
[ 150020-64-7 ]
[ 1190482-07-5 ]

Reference： [1]Journal of Medicinal Chemistry,2009,vol. 52,p. 6153 - 6157

25
[ 693245-67-9 ]
[ 51135-91-2 ]
C₂₇H₃₁F₆N₃O [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2013,vol. 56,p. 7706 - 7714

26
[ 625126-76-3 ]
[ 51135-91-2 ]
C₂₈H₃₄F₃N₃O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With 5-ethyl-2-methylpyridine borane complex; acetic acid; In 1-methyl-pyrrolidin-2-one; at 65℃; for 24h;	General procedure: To a series of 1.5 mL glass tubes was added amine 5 or 6 in NMP (0.95 M, 0.095 mmol), followed by solutions of different indanones (0.5 M, 0.1 mmol) in NMP, and these mixtures were subsequently treated with acetic acid (0.1 mmol), followed by 5-ethyl-2-methylpyridineborane (PEMB) (0.2 mmol). The reaction mixture was heated at 65 C on a reaction block for 24 h. The reaction mixtures were purified directly using an automated mass-guided reverse phase HPLC, and product containing fractions were concentrated to give final products of >90% purity as judged by LC-MS (average of 220 and 254 nm traces).

Reference： [1]European Journal of Medicinal Chemistry,2015,vol. 93,p. 121 - 134

27
[ 83-33-0 ]
[ 51135-91-2 ]