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[ CAS No. 474710-78-6 ] {[proInfo.proName]}

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Chemical Structure| 474710-78-6
Chemical Structure| 474710-78-6
Structure of 474710-78-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 474710-78-6 ]

CAS No. :474710-78-6 MDL No. :MFCD26967898
Formula : C10H7BrN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :AEWGSIACZRIQON-UHFFFAOYSA-N
M.W : 267.08 Pubchem ID :22031300
Synonyms :

Calculated chemistry of [ 474710-78-6 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 58.52
TPSA : 52.08 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) : -6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.46
Log Po/w (XLOGP3) : 2.42
Log Po/w (WLOGP) : 2.18
Log Po/w (MLOGP) : 1.6
Log Po/w (SILICOS-IT) : 2.44
Consensus Log Po/w : 2.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.38
Solubility : 0.111 mg/ml ; 0.000415 mol/l
Class : Soluble
Log S (Ali) : -3.16
Solubility : 0.186 mg/ml ; 0.000698 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.26
Solubility : 0.0147 mg/ml ; 0.0000552 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.76

Safety of [ 474710-78-6 ]

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 [ 474710-78-6 ]

* 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 [ 474710-78-6 ]
  • Downstream synthetic route of [ 474710-78-6 ]

[ 474710-78-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 67-56-1 ]
  • [ 474710-80-0 ]
  • [ 474710-78-6 ]
Reference: [1] Patent: EP1382603, 2004, A1, . Location in patent: Page 198; 199
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