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[ CAS No. 450-96-4 ] {[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 450-96-4
Chemical Structure| 450-96-4
Chemical Structure| 450-96-4
Structure of 450-96-4 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 450-96-4 ]

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Product Details of [ 450-96-4 ]

CAS No. :450-96-4 MDL No. :MFCD03840206
Formula : C7H4ClF3O Boiling Point : -
Linear Structure Formula :- InChI Key :NZRLCYJRHKUVCV-UHFFFAOYSA-N
M.W : 196.55 Pubchem ID :2782782
Synonyms :

Calculated chemistry of [ 450-96-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.13
TPSA : 9.23 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) : -4.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.22
Log Po/w (XLOGP3) : 3.89
Log Po/w (WLOGP) : 4.5
Log Po/w (MLOGP) : 2.88
Log Po/w (SILICOS-IT) : 3.03
Consensus Log Po/w : 3.3

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.75
Solubility : 0.0352 mg/ml ; 0.000179 mol/l
Class : Soluble
Log S (Ali) : -3.78
Solubility : 0.0325 mg/ml ; 0.000165 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.64
Solubility : 0.0446 mg/ml ; 0.000227 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.54

Safety of [ 450-96-4 ]

Signal Word:Danger Class:3
Precautionary Statements:P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235 UN#:1993
Hazard Statements:H315-H319-H225 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 450-96-4 ]

* 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 [ 450-96-4 ]
  • Downstream synthetic route of [ 450-96-4 ]

[ 450-96-4 ] Synthesis Path-Upstream   1~23

  • 1
  • [ 450-96-4 ]
  • [ 1535-73-5 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1986, # 6, p. 925 - 929
  • 2
  • [ 450-96-4 ]
  • [ 1535-73-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2009, vol. 17, # 12, p. 4160 - 4184
  • 3
  • [ 97608-46-3 ]
  • [ 450-96-4 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1986, # 6, p. 925 - 929
[2] Doklady Akademii Nauk SSSR, 1955, vol. 105, p. 100[3] Chem.Abstr., 1956, p. 11270
[4] Bioorganic and Medicinal Chemistry, 2009, vol. 17, # 12, p. 4160 - 4184
  • 4
  • [ 373-91-1 ]
  • [ 108-90-7 ]
  • [ 348-51-6 ]
  • [ 352-33-0 ]
  • [ 450-96-4 ]
  • [ 625-98-9 ]
  • [ 461-81-4 ]
  • [ 772-49-6 ]
Reference: [1] Journal of Fluorine Chemistry, 2012, vol. 140, p. 43 - 48
  • 5
  • [ 1535-65-5 ]
  • [ 175676-65-0 ]
  • [ 450-96-4 ]
Reference: [1] Chemical Communications, 2016, vol. 52, # 18, p. 3657 - 3660
[2] Chemical Communications, 2016, vol. 52, # 18, p. 3657 - 3660
  • 6
  • [ 1035797-66-0 ]
  • [ 88284-48-4 ]
  • [ 450-96-4 ]
Reference: [1] Journal of the American Chemical Society, 2018, vol. 140, # 22, p. 6801 - 6805
  • 7
  • [ 456-55-3 ]
  • [ 450-96-4 ]
  • [ 461-81-4 ]
  • [ 772-49-6 ]
Reference: [1] Journal of the American Chemical Society, 1987, vol. 109, p. 3708
  • 8
  • [ 766-51-8 ]
  • [ 450-96-4 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1986, # 6, p. 925 - 929
[2] Doklady Akademii Nauk SSSR, 1955, vol. 105, p. 100[3] Chem.Abstr., 1956, p. 11270
  • 9
  • [ 108-90-7 ]
  • [ 450-96-4 ]
  • [ 461-81-4 ]
  • [ 772-49-6 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 31, p. 9645 - 9649[2] Angew. Chem., 2018, vol. 130, p. 9793 - 9797,5
  • 10
  • [ 108-90-7 ]
  • [ 450-96-4 ]
  • [ 461-81-4 ]
  • [ 772-49-6 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 42, p. 13784 - 13789[2] Angew. Chem., 2018, vol. 130, p. 13980 - 13985,6
  • 11
  • [ 108-90-7 ]
  • [ 450-96-4 ]
  • [ 461-81-4 ]
  • [ 772-49-6 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 42, p. 13795 - 13799[2] Angew. Chem., 2018, vol. 130, # 42, p. 13991 - 13995,5
  • 12
  • [ 95-57-8 ]
  • [ 450-96-4 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1986, # 6, p. 925 - 929
  • 13
  • [ 56-23-5 ]
  • [ 95-57-8 ]
  • [ 450-96-4 ]
  • [ 603-45-2 ]
Reference: [1] Journal of Fluorine Chemistry, 2010, vol. 131, # 12, p. 1302 - 1307
  • 14
  • [ 373-91-1 ]
  • [ 108-90-7 ]
  • [ 348-51-6 ]
  • [ 352-33-0 ]
  • [ 450-96-4 ]
  • [ 625-98-9 ]
  • [ 461-81-4 ]
  • [ 772-49-6 ]
Reference: [1] Journal of Fluorine Chemistry, 2012, vol. 140, p. 43 - 48
  • 15
  • [ 456-55-3 ]
  • [ 450-96-4 ]
  • [ 461-81-4 ]
  • [ 772-49-6 ]
Reference: [1] Journal of the American Chemical Society, 1987, vol. 109, p. 3708
  • 16
  • [ 108-90-7 ]
  • [ 450-96-4 ]
  • [ 461-81-4 ]
  • [ 772-49-6 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 31, p. 9645 - 9649[2] Angew. Chem., 2018, vol. 130, p. 9793 - 9797,5
  • 17
  • [ 108-90-7 ]
  • [ 450-96-4 ]
  • [ 461-81-4 ]
  • [ 772-49-6 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 42, p. 13784 - 13789[2] Angew. Chem., 2018, vol. 130, p. 13980 - 13985,6
  • 18
  • [ 108-90-7 ]
  • [ 450-96-4 ]
  • [ 461-81-4 ]
  • [ 772-49-6 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 42, p. 13795 - 13799[2] Angew. Chem., 2018, vol. 130, # 42, p. 13991 - 13995,5
  • 19
  • [ 373-91-1 ]
  • [ 108-90-7 ]
  • [ 348-51-6 ]
  • [ 352-33-0 ]
  • [ 450-96-4 ]
  • [ 625-98-9 ]
  • [ 461-81-4 ]
  • [ 772-49-6 ]
Reference: [1] Journal of Fluorine Chemistry, 2012, vol. 140, p. 43 - 48
  • 20
  • [ 456-55-3 ]
  • [ 450-96-4 ]
  • [ 461-81-4 ]
  • [ 772-49-6 ]
Reference: [1] Journal of the American Chemical Society, 1987, vol. 109, p. 3708
  • 21
  • [ 108-90-7 ]
  • [ 450-96-4 ]
  • [ 461-81-4 ]
  • [ 772-49-6 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 31, p. 9645 - 9649[2] Angew. Chem., 2018, vol. 130, p. 9793 - 9797,5
  • 22
  • [ 108-90-7 ]
  • [ 450-96-4 ]
  • [ 461-81-4 ]
  • [ 772-49-6 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 42, p. 13784 - 13789[2] Angew. Chem., 2018, vol. 130, p. 13980 - 13985,6
  • 23
  • [ 108-90-7 ]
  • [ 450-96-4 ]
  • [ 461-81-4 ]
  • [ 772-49-6 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 42, p. 13795 - 13799[2] Angew. Chem., 2018, vol. 130, # 42, p. 13991 - 13995,5
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