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[ CAS No. 76660-37-2 ] {[proInfo.proName]}

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Chemical Structure| 76660-37-2
Chemical Structure| 76660-37-2
Structure of 76660-37-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 76660-37-2 ]

CAS No. :76660-37-2 MDL No. :MFCD09152747
Formula : C10H8BrN3O Boiling Point : -
Linear Structure Formula :- InChI Key :NZWKWSKOAISTNU-UHFFFAOYSA-N
M.W : 266.09 Pubchem ID :11659000
Synonyms :

Calculated chemistry of [ 76660-37-2 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 60.65
TPSA : 61.03 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) : -6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.06
Log Po/w (XLOGP3) : 2.08
Log Po/w (WLOGP) : 2.62
Log Po/w (MLOGP) : 1.5
Log Po/w (SILICOS-IT) : 1.92
Consensus Log Po/w : 2.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.26
Solubility : 0.146 mg/ml ; 0.000549 mol/l
Class : Soluble
Log S (Ali) : -2.99
Solubility : 0.272 mg/ml ; 0.00102 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.41
Solubility : 0.0105 mg/ml ; 0.0000394 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.99

Safety of [ 76660-37-2 ]

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

Application In Synthesis of [ 76660-37-2 ]

* 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 [ 76660-37-2 ]
  • Downstream synthetic route of [ 76660-37-2 ]

[ 76660-37-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 123-30-8 ]
  • [ 32779-36-5 ]
  • [ 76660-37-2 ]
Reference: [1] Journal of Medicinal Chemistry, 2006, vol. 49, # 7, p. 2357 - 2360
  • 2
  • [ 100-02-7 ]
  • [ 76660-37-2 ]
Reference: [1] Patent: CN105439945, 2016, A,
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