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[ CAS No. 1194-02-1 ] {[proInfo.proName]}

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Chemical Structure| 1194-02-1
Chemical Structure| 1194-02-1
Structure of 1194-02-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1194-02-1 ]

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Product Details of [ 1194-02-1 ]

CAS No. :1194-02-1 MDL No. :MFCD00001812
Formula : C7H4FN Boiling Point : -
Linear Structure Formula :C6H4(CN)F InChI Key :AEKVBBNGWBBYLL-UHFFFAOYSA-N
M.W : 121.11 Pubchem ID :14517
Synonyms :

Calculated chemistry of [ 1194-02-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
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 : 31.12
TPSA : 23.79 ?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) : -5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.63
Log Po/w (XLOGP3) : 1.94
Log Po/w (WLOGP) : 2.12
Log Po/w (MLOGP) : 1.88
Log Po/w (SILICOS-IT) : 2.24
Consensus Log Po/w : 1.96

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.31
Solubility : 0.598 mg/ml ; 0.00494 mol/l
Class : Soluble
Log S (Ali) : -2.06
Solubility : 1.05 mg/ml ; 0.00863 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.71
Solubility : 0.234 mg/ml ; 0.00193 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.4

Safety of [ 1194-02-1 ]

Signal Word:Danger Class:4.1
Precautionary Statements:P210-P240-P241-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501 UN#:1325
Hazard Statements:H228-H302+H312+H332-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1194-02-1 ]

* 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 [ 1194-02-1 ]
  • Downstream synthetic route of [ 1194-02-1 ]

[ 1194-02-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1194-02-1 ]
  • [ 368870-03-5 ]
Reference: [1] Patent: US9301951, 2016, B2,
[2] Patent: WO2017/87837, 2017, A1,
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