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[ CAS No. 14651-42-4 ] {[proInfo.proName]}

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Chemical Structure| 14651-42-4
Chemical Structure| 14651-42-4
Structure of 14651-42-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 14651-42-4 ]

CAS No. :14651-42-4 MDL No. :MFCD00185303
Formula : C11H17Br Boiling Point : -
Linear Structure Formula :- InChI Key :RLRBYCAVZBQANU-UHFFFAOYSA-N
M.W : 229.16 Pubchem ID :1416304
Synonyms :

Calculated chemistry of [ 14651-42-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.26
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.74
Log Po/w (XLOGP3) : 3.89
Log Po/w (WLOGP) : 3.6
Log Po/w (MLOGP) : 4.23
Log Po/w (SILICOS-IT) : 3.61
Consensus Log Po/w : 3.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.65
Solubility : 0.0518 mg/ml ; 0.000226 mol/l
Class : Soluble
Log S (Ali) : -3.59
Solubility : 0.0592 mg/ml ; 0.000258 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.21
Solubility : 0.141 mg/ml ; 0.000617 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 5.56

Safety of [ 14651-42-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 14651-42-4 ]

* 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 [ 14651-42-4 ]
  • Downstream synthetic route of [ 14651-42-4 ]

[ 14651-42-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 14651-42-4 ]
  • [ 124-38-9 ]
  • [ 4942-47-6 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1964, vol. 34, p. 580 - 584[2] Zhurnal Obshchei Khimii, 1964, vol. 34, # 2, p. 579 - 584
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