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[ CAS No. 165669-07-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 165669-07-8
Chemical Structure| 165669-07-8
Chemical Structure| 165669-07-8
Structure of 165669-07-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 165669-07-8 ]

CAS No. :165669-07-8 MDL No. :MFCD09955320
Formula : C9H8BrN Boiling Point : -
Linear Structure Formula :- InChI Key :SJOBFYZCJCKOAF-UHFFFAOYSA-N
M.W : 210.07 Pubchem ID :18752862
Synonyms :

Calculated chemistry of [ 165669-07-8 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.96
TPSA : 15.79 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) : -5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.14
Log Po/w (XLOGP3) : 3.1
Log Po/w (WLOGP) : 3.24
Log Po/w (MLOGP) : 2.61
Log Po/w (SILICOS-IT) : 3.67
Consensus Log Po/w : 2.95

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.7
Solubility : 0.0418 mg/ml ; 0.000199 mol/l
Class : Soluble
Log S (Ali) : -3.1
Solubility : 0.167 mg/ml ; 0.000795 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.53
Solubility : 0.00621 mg/ml ; 0.0000296 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.36

Safety of [ 165669-07-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 165669-07-8 ]

* 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 [ 165669-07-8 ]
  • Downstream synthetic route of [ 165669-07-8 ]

[ 165669-07-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 5326-34-1 ]
  • [ 1826-67-1 ]
  • [ 165669-07-8 ]
Reference: [1] Journal of Organic Chemistry, 2001, vol. 66, # 2, p. 638 - 641
[2] Bioorganic and Medicinal Chemistry Letters, 2000, vol. 10, # 11, p. 1223 - 1226
[3] Patent: US2002/128480, 2002, A1,
[4] Patent: US2004/18192, 2004, A1,
[5] Patent: WO2016/102633, 2016, A1, . Location in patent: Page/Page column 63
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