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[ CAS No. 22901-09-3 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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3d Animation Molecule Structure of 22901-09-3
Chemical Structure| 22901-09-3
Chemical Structure| 22901-09-3
Structure of 22901-09-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 22901-09-3 ]

CAS No. :22901-09-3 MDL No. :MFCD07787458
Formula : C9H9BrO Boiling Point : -
Linear Structure Formula :- InChI Key :PHDOYZATHWYOJK-UHFFFAOYSA-N
M.W : 213.07 Pubchem ID :10656207
Synonyms :

Calculated chemistry of [ 22901-09-3 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.47
TPSA : 17.07 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) : -5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.01
Log Po/w (XLOGP3) : 2.92
Log Po/w (WLOGP) : 2.44
Log Po/w (MLOGP) : 2.55
Log Po/w (SILICOS-IT) : 3.32
Consensus Log Po/w : 2.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.21
Solubility : 0.133 mg/ml ; 0.000622 mol/l
Class : Soluble
Log S (Ali) : -2.94
Solubility : 0.245 mg/ml ; 0.00115 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.01
Solubility : 0.0206 mg/ml ; 0.0000968 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.71

Safety of [ 22901-09-3 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:1760
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 22901-09-3 ]

* 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 [ 22901-09-3 ]
  • Downstream synthetic route of [ 22901-09-3 ]

[ 22901-09-3 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 22901-09-3 ]
  • [ 25939-81-5 ]
Reference: [1] Chemische Berichte, 1958, vol. 91, p. 1133,1138
  • 2
  • [ 69460-11-3 ]
  • [ 22901-09-3 ]
  • [ 28272-96-0 ]
Reference: [1] Journal of Organic Chemistry, 1998, vol. 63, # 8, p. 2774 - 2777
  • 3
  • [ 2627-86-3 ]
  • [ 22901-09-3 ]
  • [ 28272-96-0 ]
Reference: [1] Journal of Organic Chemistry, 1998, vol. 63, # 8, p. 2774 - 2777
  • 4
  • [ 22901-09-3 ]
  • [ 20706-69-8 ]
  • [ 28272-96-0 ]
Reference: [1] Journal of Organic Chemistry, 1998, vol. 63, # 8, p. 2774 - 2777
  • 5
  • [ 22901-09-3 ]
  • [ 32511-35-6 ]
  • [ 28272-96-0 ]
Reference: [1] Journal of Organic Chemistry, 1998, vol. 63, # 8, p. 2774 - 2777
  • 6
  • [ 22901-09-3 ]
  • [ 32511-34-5 ]
  • [ 28272-96-0 ]
Reference: [1] Journal of Organic Chemistry, 1998, vol. 63, # 8, p. 2774 - 2777
  • 7
  • [ 22901-09-3 ]
  • [ 17430-98-7 ]
  • [ 28272-96-0 ]
Reference: [1] Journal of Organic Chemistry, 1998, vol. 63, # 8, p. 2774 - 2777
  • 8
  • [ 22901-09-3 ]
  • [ 131348-06-6 ]
  • [ 28272-96-0 ]
Reference: [1] Journal of Organic Chemistry, 1998, vol. 63, # 8, p. 2774 - 2777
  • 9
  • [ 22901-09-3 ]
  • [ 73522-42-6 ]
  • [ 28272-96-0 ]
Reference: [1] Journal of Organic Chemistry, 1998, vol. 63, # 8, p. 2774 - 2777
  • 10
  • [ 22901-09-3 ]
  • [ 136871-75-5 ]
  • [ 28272-96-0 ]
Reference: [1] Journal of Organic Chemistry, 1998, vol. 63, # 8, p. 2774 - 2777
  • 11
  • [ 22901-09-3 ]
  • [ 28272-96-0 ]
Reference: [1] Journal of Organic Chemistry, 1998, vol. 63, # 8, p. 2774 - 2777
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