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[ CAS No. 1513-66-2 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 1513-66-2
Chemical Structure| 1513-66-2
Structure of 1513-66-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1513-66-2 ]

CAS No. :1513-66-2 MDL No. :MFCD04114143
Formula : C5H3F2N Boiling Point : -
Linear Structure Formula :- InChI Key :OGVLEPMNNPZAPS-UHFFFAOYSA-N
M.W : 115.08 Pubchem ID :2783176
Synonyms :

Calculated chemistry of [ 1513-66-2 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 24.15
TPSA : 12.89 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) : -6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.49
Log Po/w (XLOGP3) : 1.39
Log Po/w (WLOGP) : 2.2
Log Po/w (MLOGP) : 1.33
Log Po/w (SILICOS-IT) : 2.29
Consensus Log Po/w : 1.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.98
Solubility : 1.19 mg/ml ; 0.0104 mol/l
Class : Very soluble
Log S (Ali) : -1.26
Solubility : 6.26 mg/ml ; 0.0544 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.53
Solubility : 0.342 mg/ml ; 0.00297 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 1513-66-2 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P280-P305+P351+P338 UN#:1993
Hazard Statements:H225-H302-H318-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1513-66-2 ]

* 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 [ 1513-66-2 ]
  • Downstream synthetic route of [ 1513-66-2 ]

[ 1513-66-2 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 1513-66-2 ]
  • [ 21717-95-3 ]
Reference: [1] Organic and Biomolecular Chemistry, 2018, vol. 16, # 41, p. 7564 - 7567
  • 2
  • [ 89402-43-7 ]
  • [ 1513-66-2 ]
Reference: [1] Chemistry - A European Journal, 2005, vol. 11, # 6, p. 1903 - 1910
[2] Patent: US5498807, 1996, A,
[3] Patent: US5498807, 1996, A,
  • 3
  • [ 6298-19-7 ]
  • [ 1513-66-2 ]
Reference: [1] Patent: EP1382603, 2004, A1, . Location in patent: Page 133
  • 4
  • [ 110-86-1 ]
  • [ 2344-10-7 ]
  • [ 1513-66-2 ]
  • [ 700-16-3 ]
  • [ 371-77-7 ]
Reference: [1] Journal of Fluorine Chemistry, 1982, vol. 21, p. 159 - 170
  • 5
  • [ 110-86-1 ]
  • [ 1513-66-2 ]
  • [ 54471-09-9 ]
  • [ 54471-08-8 ]
  • [ 54471-05-5 ]
Reference: [1] Journal of Fluorine Chemistry, 1982, vol. 21, p. 171 - 190
  • 6
  • [ 372-47-4 ]
  • [ 1513-66-2 ]
Reference: [1] Science, 2013, vol. 342, # 6161, p. 956 - 960
  • 7
  • [ 1513-66-2 ]
  • [ 851386-34-0 ]
Reference: [1] Synthesis, 2010, # 1, p. 63 - 66
  • 8
  • [ 1513-66-2 ]
  • [ 5419-55-6 ]
  • [ 1263374-42-0 ]
Reference: [1] Patent: US2011/28492, 2011, A1, . Location in patent: Page/Page column 27
[2] Patent: WO2012/101066, 2012, A1, . Location in patent: Page/Page column 79
  • 9
  • [ 1513-66-2 ]
  • [ 1263374-42-0 ]
Reference: [1] Patent: WO2012/101065, 2012, A2, . Location in patent: Page/Page column 138
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