[ CAS No. 146744-23-2 ]

Name: 146744-23-2|7-Hydroxynaphthalen-2-yl acetate|95%
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SKU: A1028291
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Quality Control of [ 146744-23-2 ]

COA NMR CNMR HPLC LC-MS

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Product Details of [ 146744-23-2 ]

CAS No. :	146744-23-2	MDL No. :	MFCD24369086
Formula :	C₁₂H₁₀O₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	N/A
M.W :	202.21 g/mol	Pubchem ID :	-
Synonyms :

Calculated chemistry of of [ 146744-23-2 ]

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.47
TPSA :	46.53 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) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	2.01
Log Po/w (WLOGP) :	2.47
Log Po/w (MLOGP) :	2.31
Log Po/w (SILICOS-IT) :	2.34
Consensus Log Po/w :	2.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.72
Solubility :	0.384 mg/ml ; 0.0019 mol/l
Class :	Soluble
Log S (Ali) :	-2.61
Solubility :	0.492 mg/ml ; 0.00243 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.58
Solubility :	0.0532 mg/ml ; 0.000263 mol/l
Class :	Soluble

Medicinal Chemistry

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

Safety of [ 146744-23-2 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 146744-23-2 ]

* 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.

Downstream synthetic route of [ 146744-23-2 ]

[ 146744-23-2 ] Synthesis Path-Downstream 1~29

1
[ 582-17-2 ]
[ 108-24-7 ]
[ 146744-23-2 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydroxide at 50 - 60℃;

Reference： [1]Lesser; Kranepuhl; Gad [Chemische Berichte, 1925, vol. 58, p. 2122]

2
[ 146744-23-2 ]
[ 98-88-4 ]
2-acetoxy-7-benzoyloxy-naphthalene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With pyridine

Reference： [1]Lesser; Kranepuhl; Gad [Chemische Berichte, 1925, vol. 58, p. 2122]

3
[ 108-05-4 ]
[ 582-17-2 ]
[ 22472-26-0 ]
[ 146744-23-2 ]

Yield	Reaction Conditions	Operation in experiment
	In tetrahydrofuran; cyclohexane at 40℃; for 12h; Chromobacterium viscosum lipase immobilized on Celite; Yield given. Yields of byproduct given;

Reference： [1]Lambusta, Daniela; Nicolosi, Giovanni; Piattelli, Mario; Sanfilippo, Claudia [Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1993, vol. 32, # 1, p. 58 - 60]

4
[ 582-17-2 ]
[ 6548-96-5 ]
[ 146744-23-2 ]
[ 55154-12-6 ]

Yield	Reaction Conditions	Operation in experiment
	With borate buffer; azoniacyclophane CP₆₆ In 1,4-dioxane at 25℃;

Reference： [1]Schneider, Hans-Jörg; Kramer, Rüdiger; Rammo, Jörg [Journal of the American Chemical Society, 1993, vol. 115, # 20, p. 8980 - 8984]

5
[ 22472-26-0 ]
[ 582-17-2 ]
[ 146744-23-2 ]

Yield	Reaction Conditions	Operation in experiment
45%	With lipase of Pseudomonas sp; water In various solvent(s) at 25℃; for 1h;

Reference： [1]Ciuffreda, Pierangela; Casati, Silvana; Santaniello, Enzo [Tetrahedron, 2000, vol. 56, # 2, p. 317 - 321]

6
[ 146744-23-2 ]
[ 77-78-1 ]
[ 3469-26-9 ]

Reference： [1]Lesser; Kranepuhl; Gad [Chemische Berichte, 1925, vol. 58, p. 2122]

7
[ 146744-23-2 ]
2-hydroxy-7-acetoxy-1-nitronaphthalene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
58%	With 4-nitro-4-methyl-2,3,5,6-tetrabromo-2,5-cyclohexadien-1-one In diethyl ether at 20℃; for 3h;
	With 4-nitro-4-methyl-2,3,5,6-tetrabromo-2,5-cyclohexadien-1-one In diethyl ether

Reference： [1]Yu, Younong; Singh, Sudhir K.; Liu, Angela; Li, Tsai-Kun; Liu, Leroy F.; LaVoie, Edmond J. [Bioorganic and Medicinal Chemistry, 2003, vol. 11, # 7, p. 1475 - 1491]
[2]Location in patent: scheme or table Arnatt, Christopher K.; Zhang, Yan [Tetrahedron Letters, 2012, vol. 53, # 13, p. 1592 - 1594]

8
[ 101597-25-5 ]
[ 146744-23-2 ]
3,3,10,10-tetrakis(4-methoxyphenyl)-3H,10H-naphtho[2,1-b;7,8-b']dipyran [ No CAS ]
9-acetoxy-[3,3-bis(4-methoxyphenyl)]-3H-naphtho[2,1-b]pyran [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
1: 77% 2: 23%	Stage #1: 1,1-bis(4-methoxyphenyl)-2-propyn-1-ol; 2-acetoxy-7-hydroxynaphthalene In toluene for 0.75h; Heating; Stage #2: With aluminum oxide In toluene for 4h; Heating; Further stages.;

Reference： [1]Sriprom, Wilasinee; Neel, Marjorie; Gabbutt, Christopher D.; Heron, B. Mark; Perrier, Sebastien [Journal of Materials Chemistry, 2007, vol. 17, # 19, p. 1885 - 1893]

9
[ 582-17-2 ]
[ 146744-23-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: pyridine 2: 45 percent / lipase of Pseudomonas sp.; water / various solvent(s) / 1 h / 25 °C

Reference： [1]Ciuffreda, Pierangela; Casati, Silvana; Santaniello, Enzo [Tetrahedron, 2000, vol. 56, # 2, p. 317 - 321]

10
[ 582-17-2 ]
[ 108-24-7 ]
[ 22472-26-0 ]
[ 146744-23-2 ]

Yield	Reaction Conditions	Operation in experiment
1: 64% 2: 28%	With pyridine hydrogenfluoride In dichloromethane at 27℃; for 2h;

Reference： [1]Location in patent: scheme or table Michigami, Kyosuke; Yoshimoto, Kazuya; Hayashi, Masahiko [Chemistry Letters, 2012, vol. 41, # 2, p. 138 - 139]

11
[ 146744-23-2 ]
(E)-4-acetoxy-2-carboxycinnamic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
84%	With oxone In water; acetonitrile at 20℃; for 10h;

Reference： [1]Parida, Keshaba Nanda; Moorthy, Jarugu Narasimha [Journal of Organic Chemistry, 2015, vol. 80, # 16, p. 8354 - 8360]

12
[ 146744-23-2 ]
[ 4049-33-6 ]
2-(7-hydroxynaphthyl)-β-D-xylopyranoside [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With boron trifluoride diethyl etherate In dichloromethane

Reference： [1]Thorsheim, Karin; Persson, Andrea; Siegbahn, Anna; Tykesson, Emil; Westergren-Thorsson, Gunilla; Mani, Katrin; Ellervik, Ulf [Glycoconjugate Journal, 2016, vol. 33, # 2, p. 245 - 257]

13
[ 146744-23-2 ]
[ 4049-33-6 ]
C₂₁H₂₂O₉ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With boron trifluoride diethyl etherate In dichloromethane

14
3-bromo-1-iodosylbenzene [ No CAS ]
[ 146744-23-2 ]
7-(2-bromo-4-iodophenoxy)naphthalen-2-yl acetate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
73%	Stage #1: 3-bromo-1-iodosylbenzene With 3-chloro-benzenecarboperoxoic acid In dichloromethane at 25℃; for 2h; Schlenk technique; Stage #2: 2-acetoxy-7-hydroxynaphthalene With butyric acid In tetrahydrofuran; dichloromethane at 70℃; for 0.166667h; Schlenk technique;

Reference： [1]Zhao, Ying; Yan, Haiming; Lu, Hanwei; Huang, Zhiliang; Lei, Aiwen [Chemical Communications, 2016, vol. 52, # 76, p. 11366 - 11369]

15
[ 146744-23-2 ]
8-(2-(diphenylphosphoryl)phenyl)-7-hydroxynaphthalen-2-yl acetate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: triethylamine; 2-chloro-1,3-dimethylimidazolinium chloride; sodium azide / tetrahydrofuran; acetonitrile / 0.33 h / -20 °C 2.1: bis[dichloro(pentamethylcyclopentadienyl)iridium(III)]; silver hexafluoroantimonate; mesitylenecarboxylic acid / 1,2-dichloro-ethane / 0.33 h / 60 °C / Molecular sieve; Inert atmosphere; Sealed tube 2.2: 12 h / Molecular sieve; Inert atmosphere; Sealed tube

Reference： [1]Liu, Zhong; Wu, Ji-Qiang; Yang, Shang-Dong [Organic Letters, 2017, vol. 19, # 19, p. 5434 - 5437]

16
[ 146744-23-2 ]
7-acetoxy-1-diazo-2(1H)-naphthalenone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium azide; 2-chloro-1,3-dimethylimidazolinium chloride; triethylamine In tetrahydrofuran; acetonitrile at -20℃; for 0.333333h;
	With sodium azide; 2-chloro-1,3-dimethylimidazolinium chloride; triethylamine In tetrahydrofuran; acetonitrile for 0.333333h;

Reference： [1]Liu, Zhong; Wu, Ji-Qiang; Yang, Shang-Dong [Organic Letters, 2017, vol. 19, # 19, p. 5434 - 5437]
[2]Ghosh, Bidhan; Samanta, Rajarshi [Chemical Communications, 2019, vol. 55, # 48, p. 6886 - 6889]

17
[ 582-17-2 ]
[ 75-36-5 ]
[ 146744-23-2 ]

Yield	Reaction Conditions	Operation in experiment
70%	With triethylamine In dichloromethane at 0 - 25℃; for 6h;