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[ CAS No. 845305-87-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 845305-87-5
Chemical Structure| 845305-87-5
Chemical Structure| 845305-87-5
Structure of 845305-87-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 845305-87-5 ]

CAS No. :845305-87-5 MDL No. :MFCD07357421
Formula : C7H7BrN2O Boiling Point : -
Linear Structure Formula :- InChI Key :OHYCXPXWHPWYFX-UHFFFAOYSA-N
M.W : 215.05 Pubchem ID :22831620
Synonyms :

Calculated chemistry of [ 845305-87-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.93
TPSA : 41.99 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) : -6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.98
Log Po/w (XLOGP3) : 1.43
Log Po/w (WLOGP) : 1.2
Log Po/w (MLOGP) : 0.68
Log Po/w (SILICOS-IT) : 1.55
Consensus Log Po/w : 1.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.35
Solubility : 0.97 mg/ml ; 0.00451 mol/l
Class : Soluble
Log S (Ali) : -1.92
Solubility : 2.6 mg/ml ; 0.0121 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.27
Solubility : 0.115 mg/ml ; 0.000535 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.48

Safety of [ 845305-87-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 845305-87-5 ]

* 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 [ 845305-87-5 ]
  • Downstream synthetic route of [ 845305-87-5 ]

[ 845305-87-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 845305-87-5 ]
  • [ 917-54-4 ]
  • [ 214701-49-2 ]
Reference: [1] Patent: WO2013/91096, 2013, A1, . Location in patent: Page/Page column 78-79
  • 2
  • [ 845305-87-5 ]
  • [ 73183-34-3 ]
  • [ 945863-21-8 ]
Reference: [1] Patent: WO2010/8847, 2010, A2, . Location in patent: Page/Page column 125-126
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