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[ CAS No. 146744-23-2 ]

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3d Animation Molecule Structure of 146744-23-2
Chemical Structure| 146744-23-2
Chemical Structure| 146744-23-2
Structure of 146744-23-2 * Storage: {[proInfo.prStorage]}
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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 :OPAWKBQBXLRPLC-UHFFFAOYSA-N
M.W :202.21 Pubchem ID :15437333
Synonyms :

Calculated chemistry 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 Ų

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 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide at 50 - 60℃;
  • 2
  • [ 146744-23-2 ]
  • [ 98-88-4 ]
  • 2-acetoxy-7-benzoyloxy-naphthalene [ No CAS ]
YieldReaction ConditionsOperation in experiment
With pyridine
  • 3
  • [ 108-05-4 ]
  • [ 582-17-2 ]
  • [ 22472-26-0 ]
  • [ 146744-23-2 ]
YieldReaction ConditionsOperation in experiment
In tetrahydrofuran; cyclohexane at 40℃; for 12h; Chromobacterium viscosum lipase immobilized on Celite; Yield given. Yields of byproduct given;
  • 4
  • [ 582-17-2 ]
  • [ 6548-96-5 ]
  • [ 146744-23-2 ]
  • [ 55154-12-6 ]
YieldReaction ConditionsOperation in experiment
With borate buffer; azoniacyclophane CP66 In 1,4-dioxane at 25℃;
  • 5
  • [ 22472-26-0 ]
  • [ 582-17-2 ]
  • [ 146744-23-2 ]
YieldReaction ConditionsOperation in experiment
45% With lipase of Pseudomonas sp; water In various solvent(s) at 25℃; for 1h;
  • 6
  • [ 146744-23-2 ]
  • [ 77-78-1 ]
  • [ 3469-26-9 ]
  • 7
  • [ 146744-23-2 ]
  • 2-hydroxy-7-acetoxy-1-nitronaphthalene [ No CAS ]
YieldReaction ConditionsOperation 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
  • 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 ]
YieldReaction ConditionsOperation 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.;
  • 9
  • [ 582-17-2 ]
  • [ 146744-23-2 ]
YieldReaction ConditionsOperation 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
  • 10
  • [ 582-17-2 ]
  • [ 108-24-7 ]
  • [ 22472-26-0 ]
  • [ 146744-23-2 ]
YieldReaction ConditionsOperation in experiment
1: 64% 2: 28% With pyridine hydrogenfluoride In dichloromethane at 27℃; for 2h;
  • 11
  • [ 146744-23-2 ]
  • (E)-4-acetoxy-2-carboxycinnamic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
84% With oxone In water; acetonitrile at 20℃; for 10h;
  • 12
  • [ 146744-23-2 ]
  • [ 4049-33-6 ]
  • 2-(7-hydroxynaphthyl)-β-D-xylopyranoside [ No CAS ]
YieldReaction ConditionsOperation in experiment
With boron trifluoride diethyl etherate In dichloromethane
  • 13
  • [ 146744-23-2 ]
  • [ 4049-33-6 ]
  • C21H22O9 [ No CAS ]
YieldReaction ConditionsOperation 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 ]
YieldReaction ConditionsOperation 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;
  • 15
  • [ 146744-23-2 ]
  • 8-(2-(diphenylphosphoryl)phenyl)-7-hydroxynaphthalen-2-yl acetate [ No CAS ]
YieldReaction ConditionsOperation 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
  • 16
  • [ 146744-23-2 ]
  • 7-acetoxy-1-diazo-2(1H)-naphthalenone [ No CAS ]
YieldReaction ConditionsOperation 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;
  • 17
  • [ 582-17-2 ]
  • [ 75-36-5 ]
  • [ 146744-23-2 ]
YieldReaction ConditionsOperation in experiment
70% With triethylamine In dichloromethane at 0 - 25℃; for 6h;
  • 18
  • [ 74-96-4 ]
  • [ 146744-23-2 ]
  • 7-acetyloxy-2-ethoxynaphthalene [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate In acetone for 24h; Reflux;
  • 19
  • [ 146744-23-2 ]
  • [ 106-94-5 ]
  • C15H16O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate In acetone for 24h; Reflux;
  • 20
  • [ 109-65-9 ]
  • [ 146744-23-2 ]
  • C16H18O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate In acetone for 24h; Reflux;
  • 21
  • [ 146744-23-2 ]
  • [ 100-39-0 ]
  • [ 1257230-84-4 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate In acetone for 24h; Reflux;
  • 22
  • [ 146744-23-2 ]
  • (R)-2-chloro-3-(7-ethoxy-2-hydroxynaphthalen-1-yl)cyclohexa-2,5-diene-1,4-dione [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: potassium carbonate / acetone / 24 h / Reflux 2.1: potassium hydroxide / tetrahydrofuran; water / 24 h / 25 °C / Inert atmosphere 3.1: (R)-3,3'-bis(2,4,6-triisopropylphenyl)binol phosphoric acid / 1,2-dichloro-ethane / 72 h / -32 °C / Inert atmosphere 3.2: 0.5 h / -32 °C / Inert atmosphere
  • 23
  • [ 146744-23-2 ]
  • (R)-2-chloro-3-(2-hydroxy-7-propoxynaphthalen-1-yl)cyclohexa-2,5-diene-1,4-dione [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: potassium carbonate / acetone / 24 h / Reflux 2.1: potassium hydroxide / tetrahydrofuran; water / 24 h / 25 °C / Inert atmosphere 3.1: (R)-3,3'-bis(2,4,6-triisopropylphenyl)binol phosphoric acid / 1,2-dichloro-ethane / 72 h / -32 °C / Inert atmosphere 3.2: 0.5 h / -32 °C / Inert atmosphere
  • 24
  • [ 146744-23-2 ]
  • (R)-2-(7-butoxy-2-hydroxynaphthalen-1-yl)-3-chlorocyclohexa-2,5-diene-1,4-dione [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: potassium carbonate / acetone / 24 h / Reflux 2.1: potassium hydroxide / tetrahydrofuran; water / 24 h / 25 °C / Inert atmosphere 3.1: (R)-3,3'-bis(2,4,6-triisopropylphenyl)binol phosphoric acid / 1,2-dichloro-ethane / 72 h / -32 °C / Inert atmosphere 3.2: 0.5 h / -32 °C / Inert atmosphere
  • 25
  • [ 146744-23-2 ]
  • (R)-2-(7-(benzyloxy)-2-hydroxynaphthalen-1-yl)-3-chlorocyclohexa-2,5-diene-1,4-dione [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: potassium carbonate / acetone / 24 h / Reflux 2.1: potassium hydroxide / tetrahydrofuran; water / 24 h / 25 °C / Inert atmosphere 3.1: (R)-3,3'-bis(2,4,6-triisopropylphenyl)binol phosphoric acid / 1,2-dichloro-ethane / 72 h / -32 °C / Inert atmosphere 3.2: 0.5 h / -32 °C / Inert atmosphere
  • 26
  • [ 146744-23-2 ]
  • [ 57944-44-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: potassium carbonate / acetone / 24 h / Reflux 2: potassium hydroxide / tetrahydrofuran; water / 24 h / 25 °C / Inert atmosphere
  • 27
  • [ 146744-23-2 ]
  • 7-propoxy-2-naphthol [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: potassium carbonate / acetone / 24 h / Reflux 2: potassium hydroxide / tetrahydrofuran; water / 24 h / 25 °C / Inert atmosphere
  • 28
  • [ 146744-23-2 ]
  • [ 79044-34-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: potassium carbonate / acetone / 24 h / Reflux 2: potassium hydroxide / tetrahydrofuran; water / 24 h / 25 °C / Inert atmosphere
  • 29
  • [ 146744-23-2 ]
  • [ 118495-07-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: potassium carbonate / acetone / 24 h / Reflux 2: potassium hydroxide / tetrahydrofuran; water / 24 h / 25 °C / Inert atmosphere
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