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[ CAS No. 31301-51-6 ] {[proInfo.proName]}

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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+
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Chemical Structure| 31301-51-6
Chemical Structure| 31301-51-6
Structure of 31301-51-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 31301-51-6 ]

CAS No. :31301-51-6 MDL No. :MFCD03095332
Formula : C5H3ClFN Boiling Point : No data available
Linear Structure Formula :- InChI Key :QOGXQLSFJCIDNY-UHFFFAOYSA-N
M.W : 131.54 Pubchem ID :2782801
Synonyms :

Calculated chemistry of [ 31301-51-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 29.21
TPSA : 12.89 ?2

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) : -5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.75
Log Po/w (XLOGP3) : 1.87
Log Po/w (WLOGP) : 2.29
Log Po/w (MLOGP) : 1.51
Log Po/w (SILICOS-IT) : 2.51
Consensus Log Po/w : 1.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.39
Solubility : 0.538 mg/ml ; 0.00409 mol/l
Class : Soluble
Log S (Ali) : -1.76
Solubility : 2.27 mg/ml ; 0.0173 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.88
Solubility : 0.172 mg/ml ; 0.00131 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6

Safety of [ 31301-51-6 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P233-P240-P241-P242-P243-P261-P264-P270-P271-P280-P301+P312+P330-P303+P361+P353-P304+P340+P312-P305+P351+P338+P310-P332+P313-P370+P378-P403+P233-P403+P235-P405-P501 UN#:1993
Hazard Statements:H226-H302-H315-H318-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 31301-51-6 ]

* 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 [ 31301-51-6 ]
  • Downstream synthetic route of [ 31301-51-6 ]

[ 31301-51-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 31301-51-6 ]
  • [ 89510-90-7 ]
Reference: [1] Nucleosides, Nucleotides and Nucleic Acids, 2001, vol. 20, # 12, p. 1975 - 2000
[2] Patent: WO2011/113802, 2011, A2,
  • 2
  • [ 31301-51-6 ]
  • [ 405230-93-5 ]
Reference: [1] Nucleosides, Nucleotides and Nucleic Acids, 2001, vol. 20, # 12, p. 1975 - 2000
[2] Patent: WO2011/113802, 2011, A2,
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