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[ CAS No. 29079-97-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 29079-97-8
Chemical Structure| 29079-97-8
Chemical Structure| 29079-97-8
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Product Details of [ 29079-97-8 ]

CAS No. :29079-97-8 MDL No. :MFCD03002751
Formula : C7H5BrO2S Boiling Point : -
Linear Structure Formula :- InChI Key :UNAWXLDSXIIUFC-DUXPYHPUSA-N
M.W : 233.08 Pubchem ID :2059999
Synonyms :

Calculated chemistry of [ 29079-97-8 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.69
TPSA : 65.54 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) : -5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.38
Log Po/w (XLOGP3) : 2.61
Log Po/w (WLOGP) : 2.5
Log Po/w (MLOGP) : 1.66
Log Po/w (SILICOS-IT) : 3.03
Consensus Log Po/w : 2.23

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -3.13
Solubility : 0.171 mg/ml ; 0.000735 mol/l
Class : Soluble
Log S (Ali) : -3.64
Solubility : 0.0539 mg/ml ; 0.000231 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.99
Solubility : 2.39 mg/ml ; 0.0102 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.65

Safety of [ 29079-97-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 29079-97-8 ]

* 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 [ 29079-97-8 ]
  • Downstream synthetic route of [ 29079-97-8 ]

[ 29079-97-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 29079-97-8 ]
  • [ 28948-60-9 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 16, p. 4823 - 4827
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