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[ CAS No. 1007882-59-8 ] {[proInfo.proName]}

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Chemical Structure| 1007882-59-8
Chemical Structure| 1007882-59-8
Structure of 1007882-59-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1007882-59-8 ]

CAS No. :1007882-59-8 MDL No. :MFCD16620748
Formula : C12H18BrN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :GAZHEEFWONCMGH-QMMMGPOBSA-N
M.W : 316.19 Pubchem ID :56605192
Synonyms :

Calculated chemistry of [ 1007882-59-8 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.67
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 76.12
TPSA : 58.22 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) : -6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.72
Log Po/w (XLOGP3) : 2.33
Log Po/w (WLOGP) : 2.54
Log Po/w (MLOGP) : 1.43
Log Po/w (SILICOS-IT) : 2.17
Consensus Log Po/w : 2.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.21
Solubility : 0.195 mg/ml ; 0.000617 mol/l
Class : Soluble
Log S (Ali) : -3.19
Solubility : 0.203 mg/ml ; 0.000643 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.18
Solubility : 0.207 mg/ml ; 0.000656 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.22

Safety of [ 1007882-59-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1007882-59-8 ]

* 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 [ 1007882-59-8 ]
  • Downstream synthetic route of [ 1007882-59-8 ]

[ 1007882-59-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1240893-76-8 ]
  • [ 1007882-58-7 ]
  • [ 1007882-59-8 ]
Reference: [1] Organic Process Research and Development, 2017, vol. 21, # 1, p. 94 - 97
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