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[ CAS No. 4254-67-5 ] {[proInfo.proName]}

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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| 4254-67-5
Chemical Structure| 4254-67-5
Structure of 4254-67-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4254-67-5 ]

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Product Citations

Product Details of [ 4254-67-5 ]

CAS No. :4254-67-5 MDL No. :MFCD07367994
Formula : C15H13BrO2 Boiling Point : -
Linear Structure Formula :- InChI Key :IAPCKPXQFYWNDN-UHFFFAOYSA-N
M.W : 305.17 Pubchem ID :10542593
Synonyms :

Calculated chemistry of [ 4254-67-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.13
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 75.49
TPSA : 26.3 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.73
Log Po/w (XLOGP3) : 4.27
Log Po/w (WLOGP) : 3.69
Log Po/w (MLOGP) : 3.23
Log Po/w (SILICOS-IT) : 4.31
Consensus Log Po/w : 3.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.59
Solubility : 0.00793 mg/ml ; 0.000026 mol/l
Class : Moderately soluble
Log S (Ali) : -4.53
Solubility : 0.00891 mg/ml ; 0.0000292 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.25
Solubility : 0.000171 mg/ml ; 0.00000056 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.03

Safety of [ 4254-67-5 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501 UN#:3261
Hazard Statements:H302-H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 4254-67-5 ]

* 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 [ 4254-67-5 ]

[ 4254-67-5 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 4254-67-5 ]
  • [ 57508-48-2 ]
  • [ 417721-39-2 ]
YieldReaction ConditionsOperation in experiment
With sodium ethanolate; In ethanol; water; ethyl acetate; Production Example 153-1 2-Amino-5-(4-benzyloxyphenyl)-1H-pyrrole-3-carboxylic acid ethyl ester After adding 700 ml of ethanol to 50.7 g of <strong>[57508-48-2]ethyl 2-amidinoacetate hydrochloride</strong> (a publicly known compound described in Liebigs Ann. Chem., 1895(1977)), the mixture was stirred at room temperature, 22.3 g of sodium ethoxide (1 equivalent with respect to <strong>[57508-48-2]ethyl 2-amidinoacetate hydrochloride</strong>) was added, and the mixture was stirred for 15 minutes under a nitrogen atmosphere. To this there was added 49.9 g of 1-(4-benzyloxyphenyl)-2-bromoethanone (publicly known compound described in Journal of Heterocyclic Chemistry, vol.2, 310(1965) and Journal of Medicinal Chemistry, vol.17, 55(1974)), and the mixture was stirred for 36 hours at room temperature under a nitrogen atmosphere. Water was added, ethyl acetate was used for liquid separation and extraction, and then the organic layer was dried over sodium sulfate and concentrated to dryness to obtain 56.7 g of the title compound. 1H-NMR Spectrum: (DMSO-d6) 1.32 (3H, t, J=7.3 Hz), 4.10(2H, q, J=7.3 Hz), 5.08(2H, s,), 5.62(2H, s), 6.30 (1H, d, J=2.2 Hz), 6.95 (2H, d, J=7.9 Hz), 7.28-7.47 (7H, m), 10.67(1H,brs)
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