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[ CAS No. 1530-45-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1530-45-6
Chemical Structure| 1530-45-6
Structure of 1530-45-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1530-45-6 ]

CAS No. :1530-45-6 MDL No. :MFCD00011835
Formula : C22H22BrO2P Boiling Point : -
Linear Structure Formula :- InChI Key :VJVZPTPOYCJFNI-UHFFFAOYSA-M
M.W : 429.29 Pubchem ID :73731
Synonyms :

Calculated chemistry of [ 1530-45-6 ]

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.14
Num. rotatable bonds : 7
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 115.65
TPSA : 39.89 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : -1.48
Log Po/w (XLOGP3) : 5.88
Log Po/w (WLOGP) : 0.55
Log Po/w (MLOGP) : 5.13
Log Po/w (SILICOS-IT) : 4.92
Consensus Log Po/w : 3.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.26
Solubility : 0.000238 mg/ml ; 0.000000554 mol/l
Class : Poorly soluble
Log S (Ali) : -6.49
Solubility : 0.000139 mg/ml ; 0.000000323 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.39
Solubility : 0.00000174 mg/ml ; 0.0000000041 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.73

Safety of [ 1530-45-6 ]

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 [ 1530-45-6 ]

* 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 [ 1530-45-6 ]
  • Downstream synthetic route of [ 1530-45-6 ]

[ 1530-45-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 603-35-0 ]
  • [ 50458-79-2 ]
  • [ 1530-45-6 ]
Reference: [1] Molecules, 2002, vol. 7, # 2, p. 252 - 263
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