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[ CAS No. 31577-25-0 ] {[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 31577-25-0
Chemical Structure| 31577-25-0
Chemical Structure| 31577-25-0
Structure of 31577-25-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 31577-25-0 ]

CAS No. :31577-25-0 MDL No. :MFCD11848697
Formula : C7H5BrClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :BHAYQRXZTHPSEK-UHFFFAOYSA-N
M.W : 250.48 Pubchem ID :12423127
Synonyms :

Calculated chemistry of [ 31577-25-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.11
TPSA : 45.82 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) : -5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.29
Log Po/w (XLOGP3) : 2.87
Log Po/w (WLOGP) : 2.99
Log Po/w (MLOGP) : 3.08
Log Po/w (SILICOS-IT) : 1.32
Consensus Log Po/w : 2.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.44
Solubility : 0.0911 mg/ml ; 0.000364 mol/l
Class : Soluble
Log S (Ali) : -3.49
Solubility : 0.0808 mg/ml ; 0.000322 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.66
Solubility : 0.0553 mg/ml ; 0.000221 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.97

Safety of [ 31577-25-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P260-P270-P264-P280-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405 UN#:3261
Hazard Statements:H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 31577-25-0 ]

* 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 [ 31577-25-0 ]
  • Downstream synthetic route of [ 31577-25-0 ]

[ 31577-25-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 73033-58-6 ]
  • [ 31577-25-0 ]
Reference: [1] Organic Letters, 2013, vol. 15, # 4, p. 824 - 827
[2] Journal of Organic Chemistry, 2011, vol. 76, # 9, p. 3484 - 3497
[3] Patent: WO2012/14109, 2012, A1, . Location in patent: Page/Page column 14
[4] Patent: US2012/78016, 2012, A1, . Location in patent: Page/Page column 8
  • 2
  • [ 5367-28-2 ]
  • [ 31577-25-0 ]
Reference: [1] Polish Journal of Chemistry, 1978, vol. 52, p. 947 - 951
[2] Journal of Heterocyclic Chemistry, 1972, vol. 9, p. 119 - 122
[3] Organic and Biomolecular Chemistry, 2015, vol. 13, # 9, p. 2588 - 2599
  • 3
  • [ 2516-95-2 ]
  • [ 31577-25-0 ]
Reference: [1] Organic Letters, 2013, vol. 15, # 4, p. 824 - 827
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