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[ CAS No. 116436-10-3 ]

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3d Animation Molecule Structure of 116436-10-3
Chemical Structure| 116436-10-3
Chemical Structure| 116436-10-3
Structure of 116436-10-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 116436-10-3 ]

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Alternatived Products of [ 116436-10-3 ]

Product Details of [ 116436-10-3 ]

CAS No. :116436-10-3 MDL No. :MFCD11520466
Formula : C9H10BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :HCSKOFDCUTVQKW-UHFFFAOYSA-N
M.W :228.09 g/mol Pubchem ID :14233594
Synonyms :

Calculated chemistry of [ 116436-10-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.42
TPSA : 29.1 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.23
Log Po/w (XLOGP3) : 1.88
Log Po/w (WLOGP) : 2.53
Log Po/w (MLOGP) : 2.56
Log Po/w (SILICOS-IT) : 2.52
Consensus Log Po/w : 2.34

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.68
Solubility : 0.48 mg/ml ; 0.00211 mol/l
Class : Soluble
Log S (Ali) : -2.11
Solubility : 1.76 mg/ml ; 0.00771 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.03
Solubility : 0.0212 mg/ml ; 0.0000929 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6

Safety of [ 116436-10-3 ]

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 [ 116436-10-3 ]

* 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 [ 116436-10-3 ]
  • Downstream synthetic route of [ 116436-10-3 ]

[ 116436-10-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 116436-10-3 ]
  • [ 114306-17-1 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1912, vol. 388, p. 34
  • 2
  • [ 116436-10-3 ]
  • [ 20776-50-5 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1935, vol. 7, p. 436,443
[2] Justus Liebigs Annalen der Chemie, 1912, vol. 388, p. 34
Historical Records

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