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[ CAS No. 99455-13-7 ]

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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 99455-13-7
Chemical Structure| 99455-13-7
Chemical Structure| 99455-13-7
Structure of 99455-13-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 99455-13-7 ]

CAS No. :99455-13-7 MDL No. :MFCD08437594
Formula : C9H5BrClN Boiling Point : -
Linear Structure Formula :- InChI Key :NRBXCMIOQORNNX-UHFFFAOYSA-N
M.W :242.50 Pubchem ID :14221033
Synonyms :

Calculated chemistry of [ 99455-13-7 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.45
TPSA : 12.89 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) : -5.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.43
Log Po/w (XLOGP3) : 3.84
Log Po/w (WLOGP) : 3.65
Log Po/w (MLOGP) : 3.12
Log Po/w (SILICOS-IT) : 3.76
Consensus Log Po/w : 3.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.38
Solubility : 0.0101 mg/ml ; 0.0000417 mol/l
Class : Moderately soluble
Log S (Ali) : -3.81
Solubility : 0.0378 mg/ml ; 0.000156 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.17
Solubility : 0.00162 mg/ml ; 0.00000668 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.88

Safety of [ 99455-13-7 ]

Signal Word:Danger Class:8,6.1
Precautionary Statements:P280-P301+P310-P330-P305+P351+P338-P310 UN#:2923
Hazard Statements:H301-H318 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 99455-13-7 ]

* 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 [ 99455-13-7 ]
  • Downstream synthetic route of [ 99455-13-7 ]

[ 99455-13-7 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 99465-09-5 ]
  • [ 99455-15-9 ]
  • [ 99455-13-7 ]
Reference: [1] Patent: WO2008/71961, 2008, A1, . Location in patent: Page/Page column 103
  • 2
  • [ 99465-10-8 ]
  • [ 99465-09-5 ]
  • [ 99455-15-9 ]
  • [ 99455-13-7 ]
Reference: [1] Patent: WO2006/134378, 2006, A1, . Location in patent: Page/Page column 61-62
  • 3
  • [ 99465-18-6 ]
  • [ 99455-15-9 ]
  • [ 99455-13-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2002, vol. 45, # 14, p. 3130 - 3137
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