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[ CAS No. 55453-87-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
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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+
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Chemical Structure| 55453-87-7
Chemical Structure| 55453-87-7
Structure of 55453-87-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 55453-87-7 ]

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Product Details of [ 55453-87-7 ]

CAS No. :55453-87-7 MDL No. :
Formula : C16H12O4 Boiling Point : -
Linear Structure Formula :- InChI Key :QFGMXJOBTNZHEL-UHFFFAOYSA-N
M.W : 268.26 Pubchem ID :41448
Synonyms :
HP 549
Chemical Name :2-(11-Oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetic acid

Calculated chemistry of [ 55453-87-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 72.4
TPSA : 63.6 ?2

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) : -6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 2.43
Log Po/w (WLOGP) : 2.29
Log Po/w (MLOGP) : 1.72
Log Po/w (SILICOS-IT) : 3.23
Consensus Log Po/w : 2.33

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.35
Solubility : 0.121 mg/ml ; 0.000451 mol/l
Class : Soluble
Log S (Ali) : -3.41
Solubility : 0.105 mg/ml ; 0.00039 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.87
Solubility : 0.00359 mg/ml ; 0.0000134 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.13

Safety of [ 55453-87-7 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P201-P202-P260-P264-P270-P280-P301+P310+P330-P308+P313-P405-P501 UN#:2811
Hazard Statements:H301-H361-H372 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 55453-87-7 ]

* 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 [ 55453-87-7 ]

[ 55453-87-7 ] Synthesis Path-Downstream   1~23

  • 1
  • [ 55453-87-7 ]
  • [ 1779-49-3 ]
  • [ 113836-35-4 ]
  • 2
  • [ 55453-87-7 ]
  • [ 27710-82-3 ]
  • 11-hydroxy-11-(3-dimethylaminopropyl)-6,11-dihydrodibenz[b,e] oxepin-2-acetic acid [ No CAS ]
  • 3
  • [ 55453-87-7 ]
  • [4-(dimethylamino)butyl]triphenylphosphonium bromide hydrobromide [ No CAS ]
  • [11-(4-Dimethylamino-butyl)-11-hydroxy-6,11-dihydro-dibenzo[b,e]oxepin-2-yl]-acetic acid [ No CAS ]
  • 4
  • [ 55453-87-7 ]
  • [ 56427-65-7 ]
  • 5
  • [ 2417-73-4 ]
  • [ 55453-87-7 ]
  • 6
  • [ 55453-87-7 ]
  • 2-(6,11-dihydrodibenz[b,e]oxepin-2-yl)-N-ethyl-N-hydroxyethylamine [ No CAS ]
  • 7
  • [ 55453-87-7 ]
  • 2-(6,11-dihydro-11-oxodibenz[b,e]oxepin-2-yl)-N-hydroxy-N-methyl-ethylamine [ No CAS ]
  • 8
  • [ 55453-87-7 ]
  • [ 135809-95-9 ]
  • 9
  • [ 55453-87-7 ]
  • N-Hydroxy-2-(11-oxo-6,11-dihydro-dibenzo[b,e]oxepin-2-yl)-acetamide [ No CAS ]
  • 10
  • [ 55453-87-7 ]
  • 2-(6,11-dihydro-11-oxodibenz[b,e]oxepin-2-yl)-N-hydroxy-N-methylacetamide [ No CAS ]
  • 11
  • [ 55453-87-7 ]
  • 2-[2-(Hydroxy-isopropyl-amino)-ethyl]-6H-dibenzo[b,e]oxepin-11-one [ No CAS ]
  • 12
  • [ 55453-87-7 ]
  • 2-(6,11-dihydro-11-hydroxydibenz[b,e]oxepin-2-yl)-N-ethyl-N-hydroxyethylamine [ No CAS ]
  • 13
  • [ 55453-87-7 ]
  • 2-(6,11-Dihydro-11-oxodibenz[b,e]oxepin-2-yl)-N-ethyl-N-hydroxyacetamide [ No CAS ]
  • 14
  • [ 55453-87-7 ]
  • 2-(6,11-dihydro-11-oxodibenz[b,e]oxepin-2-yl)-N-hydroxy-N-(1-methylethyl)acetamide [ No CAS ]
  • 15
  • [ 55453-87-7 ]
  • [ 173677-67-3 ]
  • 16
  • [ 55453-87-7 ]
  • N-[2-(6,11-dihydro-11-oxodibenz[b,e]oxepin-2-yl)ethyl]-N-hydroxyacetamide [ No CAS ]
  • 17
  • [ 55453-87-7 ]
  • [ 94128-29-7 ]
  • 18
  • [ 55453-87-7 ]
  • N-cyclohexyl-2-(6,11-dihydro-11-oxodibenz[b,e]oxepin-2-yl)-N-hydroxyacetamide [ No CAS ]
  • 19
  • [ 55453-87-7 ]
  • [ 173677-70-8 ]
  • 20
  • [ 55453-87-7 ]
  • [ 173677-68-4 ]
  • 21
  • [ 55453-87-7 ]
  • 2-(6,11-dihydro-11-oxodibenz<b,e>oxepin-2-yl)-N-(phenylmethoxy)-ethylamine hydrochloride [ No CAS ]
  • 22
  • [ 17138-28-2 ]
  • [ 55453-87-7 ]
  • 23
  • 2-(4-Ethoxycarbonylmethyl-phenoxymethyl)-benzoic acid methyl ester [ No CAS ]
  • [ 55453-87-7 ]
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