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[ CAS No. 7500-37-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 7500-37-0
Chemical Structure| 7500-37-0
Chemical Structure| 7500-37-0
Structure of 7500-37-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 7500-37-0 ]

CAS No. :7500-37-0 MDL No. :MFCD00174274
Formula : C10H9BrO3 Boiling Point : -
Linear Structure Formula :- InChI Key :DYDDLQHJYMWTMU-UHFFFAOYSA-N
M.W : 257.08 Pubchem ID :343879
Synonyms :

Calculated chemistry of [ 7500-37-0 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.24
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) : -6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.23
Log Po/w (XLOGP3) : 2.22
Log Po/w (WLOGP) : 2.19
Log Po/w (MLOGP) : 2.02
Log Po/w (SILICOS-IT) : 2.62
Consensus Log Po/w : 2.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.89
Solubility : 0.335 mg/ml ; 0.0013 mol/l
Class : Soluble
Log S (Ali) : -2.77
Solubility : 0.441 mg/ml ; 0.00172 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.68
Solubility : 0.0533 mg/ml ; 0.000207 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.62

Safety of [ 7500-37-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 7500-37-0 ]

* 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 [ 7500-37-0 ]
  • Downstream synthetic route of [ 7500-37-0 ]

[ 7500-37-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 7500-37-0 ]
  • [ 92093-23-7 ]
Reference: [1] Tetrahedron Letters, 2004, vol. 45, # 48, p. 8801 - 8805
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