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[ CAS No. 30913-86-1 ] {[proInfo.proName]}

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Chemical Structure| 30913-86-1
Chemical Structure| 30913-86-1
Structure of 30913-86-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 30913-86-1 ]

CAS No. :30913-86-1 MDL No. :MFCD03090515
Formula : C11H11BrO3 Boiling Point : -
Linear Structure Formula :- InChI Key :NSIXBKXISVRTCO-UHFFFAOYSA-N
M.W : 271.11 Pubchem ID :838865
Synonyms :

Calculated chemistry of [ 30913-86-1 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.27
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 60.04
TPSA : 43.37 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.41
Log Po/w (XLOGP3) : 2.43
Log Po/w (WLOGP) : 2.59
Log Po/w (MLOGP) : 2.3
Log Po/w (SILICOS-IT) : 3.0
Consensus Log Po/w : 2.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.02
Solubility : 0.26 mg/ml ; 0.00096 mol/l
Class : Soluble
Log S (Ali) : -2.98
Solubility : 0.282 mg/ml ; 0.00104 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.08
Solubility : 0.0223 mg/ml ; 0.0000824 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.61

Safety of [ 30913-86-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 30913-86-1 ]

* 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 [ 30913-86-1 ]
  • Downstream synthetic route of [ 30913-86-1 ]

[ 30913-86-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 30913-86-1 ]
  • [ 6340-79-0 ]
Reference: [1] Chinese Journal of Chemistry, 2013, vol. 31, # 9, p. 1144 - 1152
[2] Journal of Organic Chemistry, 1984, vol. 49, # 17, p. 3170 - 3173
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