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[ CAS No. 127437-29-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 127437-29-0
Chemical Structure| 127437-29-0
Chemical Structure| 127437-29-0
Structure of 127437-29-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 127437-29-0 ]

CAS No. :127437-29-0 MDL No. :MFCD12913556
Formula : C12H13BrO4 Boiling Point : -
Linear Structure Formula :- InChI Key :ZDFHATYWKREQJF-UHFFFAOYSA-N
M.W : 301.13 Pubchem ID :182853
Synonyms :

Calculated chemistry of [ 127437-29-0 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 66.31
TPSA : 52.6 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) : -5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.2
Log Po/w (XLOGP3) : 3.05
Log Po/w (WLOGP) : 2.8
Log Po/w (MLOGP) : 3.06
Log Po/w (SILICOS-IT) : 3.07
Consensus Log Po/w : 3.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.49
Solubility : 0.0966 mg/ml ; 0.000321 mol/l
Class : Soluble
Log S (Ali) : -3.82
Solubility : 0.0455 mg/ml ; 0.000151 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.2
Solubility : 0.019 mg/ml ; 0.000063 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.17

Safety of [ 127437-29-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 127437-29-0 ]

* 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 [ 127437-29-0 ]
  • Downstream synthetic route of [ 127437-29-0 ]

[ 127437-29-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 636-53-3 ]
  • [ 127437-29-0 ]
Reference: [1] Journal of Organic Chemistry, 1993, vol. 58, # 1, p. 239 - 240
  • 2
  • [ 64-17-5 ]
  • [ 23351-91-9 ]
  • [ 127437-29-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 1998, vol. 8, # 24, p. 3459 - 3464
  • 3
  • [ 556-96-7 ]
  • [ 127437-29-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 1998, vol. 8, # 24, p. 3459 - 3464
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