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[ CAS No. 397323-70-5 ] {[proInfo.proName]}

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Chemical Structure| 397323-70-5
Chemical Structure| 397323-70-5
Structure of 397323-70-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 397323-70-5 ]

CAS No. :397323-70-5 MDL No. :MFCD18389371
Formula : C7H8BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :ZPCQHOKATFHJST-UHFFFAOYSA-N
M.W : 202.05 Pubchem ID :23510439
Synonyms :

Calculated chemistry of [ 397323-70-5 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 44.67
TPSA : 46.25 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) : -6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.79
Log Po/w (XLOGP3) : 1.6
Log Po/w (WLOGP) : 1.38
Log Po/w (MLOGP) : 1.64
Log Po/w (SILICOS-IT) : 1.63
Consensus Log Po/w : 1.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.48
Solubility : 0.671 mg/ml ; 0.00332 mol/l
Class : Soluble
Log S (Ali) : -2.18
Solubility : 1.33 mg/ml ; 0.00656 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.73
Solubility : 0.381 mg/ml ; 0.00188 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.11

Safety of [ 397323-70-5 ]

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 [ 397323-70-5 ]

* 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 [ 397323-70-5 ]
  • Downstream synthetic route of [ 397323-70-5 ]

[ 397323-70-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 397323-70-5 ]
  • [ 145123-24-6 ]
Reference: [1] Patent: WO2007/11658, 2007, A1, . Location in patent: Page/Page column 152-153
[2] Organic and Biomolecular Chemistry, 2017, vol. 15, # 31, p. 6474 - 6477
  • 2
  • [ 20776-51-6 ]
  • [ 397323-70-5 ]
Reference: [1] Organic and Biomolecular Chemistry, 2017, vol. 15, # 31, p. 6474 - 6477
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