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[ CAS No. 15572-30-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 15572-30-2
Chemical Structure| 15572-30-2
Structure of 15572-30-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 15572-30-2 ]

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Product Details of [ 15572-30-2 ]

CAS No. :15572-30-2 MDL No. :MFCD00064182
Formula : C16H17BrO6 Boiling Point : -
Linear Structure Formula :- InChI Key :NLRXQZJJCPRATR-LYYZXLFJSA-N
M.W : 385.21 Pubchem ID :84995
Synonyms :

Calculated chemistry of [ 15572-30-2 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.38
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 4.0
Molar Refractivity : 85.79
TPSA : 99.38 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.36
Log Po/w (XLOGP3) : 1.45
Log Po/w (WLOGP) : 0.78
Log Po/w (MLOGP) : 0.5
Log Po/w (SILICOS-IT) : 0.96
Consensus Log Po/w : 1.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.27
Solubility : 0.209 mg/ml ; 0.000543 mol/l
Class : Soluble
Log S (Ali) : -3.14
Solubility : 0.277 mg/ml ; 0.00072 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.68
Solubility : 0.803 mg/ml ; 0.00208 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.32

Safety of [ 15572-30-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 15572-30-2 ]

* 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.

  • Upstream synthesis route of [ 15572-30-2 ]
  • Downstream synthetic route of [ 15572-30-2 ]

[ 15572-30-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 15231-91-1 ]
  • [ 4163-60-4 ]
  • [ 15572-30-2 ]
Reference: [1] Journal of Biological Chemistry, 1952, vol. 195, p. 239,240
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