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[ CAS No. 2157-52-0 ] {[proInfo.proName]}

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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 2157-52-0
Chemical Structure| 2157-52-0
Structure of 2157-52-0 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 2157-52-0 ]

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Alternatived Products of [ 2157-52-0 ]

Product Details of [ 2157-52-0 ]

CAS No. :2157-52-0 MDL No. :MFCD00016356
Formula : C13H9NO Boiling Point : -
Linear Structure Formula :- InChI Key :CRNNFEKVPRFZKJ-UHFFFAOYSA-N
M.W : 195.22 Pubchem ID :16543
Synonyms :

Calculated chemistry of [ 2157-52-0 ]

Physicochemical Properties

Num. heavy atoms : 15
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 : 59.3
TPSA : 32.59 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.9
Log Po/w (XLOGP3) : 3.84
Log Po/w (WLOGP) : 2.89
Log Po/w (MLOGP) : 2.49
Log Po/w (SILICOS-IT) : 3.33
Consensus Log Po/w : 2.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.06
Solubility : 0.0169 mg/ml ; 0.0000868 mol/l
Class : Moderately soluble
Log S (Ali) : -4.22
Solubility : 0.0118 mg/ml ; 0.0000602 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.65
Solubility : 0.00439 mg/ml ; 0.0000225 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.39

Safety of [ 2157-52-0 ]

Signal Word:Danger Class:4.1,6.1
Precautionary Statements:P240-P210-P241-P280-P370+P378-P501-P261-P270-P271-P264-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405 UN#:2926
Hazard Statements:H228-H301+H311+H331-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2157-52-0 ]

* 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 [ 2157-52-0 ]
  • Downstream synthetic route of [ 2157-52-0 ]

[ 2157-52-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 2157-52-0 ]
  • [ 15679-03-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 24, p. 6805 - 6810
[2] European Journal of Medicinal Chemistry, 2014, vol. 74, p. 333 - 339
[3] European Journal of Medicinal Chemistry, 2015, vol. 92, p. 415 - 426
  • 2
  • [ 2157-52-0 ]
  • [ 5978-75-6 ]
YieldReaction ConditionsOperation in experiment
240 mg With hydrogenchloride; palladium 10% on activated carbon; hydrogen In ethanol First step, 9-fluorenone oxime (400 mg) and concentrated HCl (0.86 ml) in EtOH (50 ml) was subjected to hydrogenation at atmospheric pressure in the presence of 10percent Pd/C (33 mg). The reaction solution was filtered and the filtrate was concentrated. The residue was suspended in EtOAc, and the suspension was filtered to yield fluorenamine hydrochloride (240 mg) as a white solid.
240 mg With hydrogenchloride; palladium 10% on activated carbon; hydrogen In ethanol; water weigh precisely 9-fluorenone oxime (400 mg) and add 10percent Pd / C (33 mg) and concentrated hydrochloric acid (0.86 mL), dissolved in EtOH (50 mL), hydrogenated under atmospheric pressure , Filter the reaction solution, remove Pd / C, evaporate the filtrate, add ethyl acetate, mix well,Dissolve, filter to give pale yellow solid 9-fluorene hydrochloride (240 mg)
Reference: [1] Patent: EP2511283, 2012, A1, . Location in patent: Page/Page column 92-93
[2] Patent: US2013/45942, 2013, A1, . Location in patent: Paragraph 0390
[3] Patent: JP2015/172077, 2015, A, . Location in patent: Paragraph 0190
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