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[ CAS No. 82-45-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 82-45-1
Chemical Structure| 82-45-1
Structure of 82-45-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 82-45-1 ]

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Product Details of [ 82-45-1 ]

CAS No. :82-45-1 MDL No. :MFCD00001213
Formula : C14H9NO2 Boiling Point : No data available
Linear Structure Formula :C6H4(CO)2C6H3NH2 InChI Key :KHUFHLFHOQVFGB-UHFFFAOYSA-N
M.W : 223.23 Pubchem ID :6710
Synonyms :

Calculated chemistry of [ 82-45-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 64.15
TPSA : 60.16 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.67
Log Po/w (XLOGP3) : 3.74
Log Po/w (WLOGP) : 2.05
Log Po/w (MLOGP) : 1.25
Log Po/w (SILICOS-IT) : 2.81
Consensus Log Po/w : 2.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.1
Solubility : 0.0176 mg/ml ; 0.000079 mol/l
Class : Moderately soluble
Log S (Ali) : -4.7
Solubility : 0.0045 mg/ml ; 0.0000202 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.89
Solubility : 0.00287 mg/ml ; 0.0000129 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 2.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.18

Safety of [ 82-45-1 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 82-45-1 ]

* 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.

  • Upstream synthesis route of [ 82-45-1 ]
  • Downstream synthetic route of [ 82-45-1 ]

[ 82-45-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 82-45-1 ]
  • [ 105-53-3 ]
  • [ 175026-96-7 ]
Reference： [1] Journal of Medicinal Chemistry, 2001, vol. 44, # 12, p. 2004 - 2014
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Technical Information

? Alkyl Halide Occurrence ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? Clemmensen Reduction ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Henry Nitroaldol Reaction ? Hiyama Cross-Coupling Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? Mannich Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Nomenclature of Ethers ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Preparation of Ethers ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Ethers ? Reformatsky Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Specialized Acylation Reagents-Vilsmeier Reagent ? Stille Coupling ? Stobbe Condensation ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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