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[ CAS No. 874880-58-7 ] {[proInfo.proName]}

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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

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+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 874880-58-7
Chemical Structure| 874880-58-7
Chemical Structure| 874880-58-7
Structure of 874880-58-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 874880-58-7 ]

CAS No. :874880-58-7 MDL No. :MFCD08059375
Formula : C7H4BrFN2 Boiling Point : -
Linear Structure Formula :- InChI Key :JAEADHWFVOCKED-UHFFFAOYSA-N
M.W :215.02 Pubchem ID :28820660
Synonyms :

Calculated chemistry of [ 874880-58-7 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.22
TPSA : 49.81 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) : -6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.63
Log Po/w (XLOGP3) : 1.75
Log Po/w (WLOGP) : 2.47
Log Po/w (MLOGP) : 1.97
Log Po/w (SILICOS-IT) : 2.18
Consensus Log Po/w : 2.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.68
Solubility : 0.45 mg/ml ; 0.00209 mol/l
Class : Soluble
Log S (Ali) : -2.41
Solubility : 0.83 mg/ml ; 0.00386 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.26
Solubility : 0.117 mg/ml ; 0.000546 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.88

Safety of [ 874880-58-7 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405 UN#:3439
Hazard Statements:H301+H311+H331-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 874880-58-7 ]

* 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 [ 874880-58-7 ]
  • Downstream synthetic route of [ 874880-58-7 ]

[ 874880-58-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 874880-58-7 ]
  • [ 1310918-28-5 ]
Reference: [1] Patent: WO2012/174342, 2012, A1, . Location in patent: Page/Page column 77
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