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[ CAS No. 13633-25-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 13633-25-5
Chemical Structure| 13633-25-5
Chemical Structure| 13633-25-5
Structure of 13633-25-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 13633-25-5 ]

CAS No. :13633-25-5 MDL No. :MFCD00154988
Formula : C10H13Br Boiling Point : -
Linear Structure Formula :- InChI Key :XPBQQAHIVODAIC-UHFFFAOYSA-N
M.W :213.11 Pubchem ID :259668
Synonyms :

Calculated chemistry of [ 13633-25-5 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 4
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.7
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.71
Log Po/w (XLOGP3) : 3.79
Log Po/w (WLOGP) : 3.4
Log Po/w (MLOGP) : 4.0
Log Po/w (SILICOS-IT) : 3.85
Consensus Log Po/w : 3.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.69
Solubility : 0.0436 mg/ml ; 0.000205 mol/l
Class : Soluble
Log S (Ali) : -3.48
Solubility : 0.0699 mg/ml ; 0.000328 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.88
Solubility : 0.00284 mg/ml ; 0.0000133 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.6

Safety of [ 13633-25-5 ]

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 [ 13633-25-5 ]

* 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 [ 13633-25-5 ]
  • Downstream synthetic route of [ 13633-25-5 ]

[ 13633-25-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 13633-25-5 ]
  • [ 30131-16-9 ]
Reference: [1] New Journal of Chemistry, 2017, vol. 41, # 11, p. 4672 - 4679
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