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[ CAS No. 114969-94-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 114969-94-7
Chemical Structure| 114969-94-7
Chemical Structure| 114969-94-7
Structure of 114969-94-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 114969-94-7 ]

CAS No. :114969-94-7 MDL No. :MFCD18415807
Formula : C5H5ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :XNNJRXKCQCFXLP-UHFFFAOYSA-N
M.W : 144.56 Pubchem ID :13861003
Synonyms :

Calculated chemistry of [ 114969-94-7 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 33.53
TPSA : 35.01 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.84
Log Po/w (XLOGP3) : 1.14
Log Po/w (WLOGP) : 1.14
Log Po/w (MLOGP) : 0.33
Log Po/w (SILICOS-IT) : 1.56
Consensus Log Po/w : 1.2

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.88
Solubility : 1.9 mg/ml ; 0.0131 mol/l
Class : Very soluble
Log S (Ali) : -1.47
Solubility : 4.91 mg/ml ; 0.0339 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.37
Solubility : 0.612 mg/ml ; 0.00424 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.62

Safety of [ 114969-94-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 114969-94-7 ]

* 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 [ 114969-94-7 ]
  • Downstream synthetic route of [ 114969-94-7 ]

[ 114969-94-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 51953-18-5 ]
  • [ 114969-94-7 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1987, vol. 35, # 8, p. 3119 - 3126
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