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[ CAS No. 127248-99-1 ] {[proInfo.proName]}

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Chemical Structure| 127248-99-1
Chemical Structure| 127248-99-1
Structure of 127248-99-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 127248-99-1 ]

CAS No. :127248-99-1 MDL No. :MFCD00050694
Formula : C7H8ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :NEJGVPCLWKFJJL-UHFFFAOYSA-N
M.W : 157.60 Pubchem ID :44607612
Synonyms :

Calculated chemistry of [ 127248-99-1 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.2
TPSA : 43.09 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) : -6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.77
Log Po/w (WLOGP) : 1.89
Log Po/w (MLOGP) : 1.12
Log Po/w (SILICOS-IT) : 1.28
Consensus Log Po/w : 1.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.31
Solubility : 0.772 mg/ml ; 0.0049 mol/l
Class : Soluble
Log S (Ali) : -2.29
Solubility : 0.803 mg/ml ; 0.0051 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.94
Solubility : 1.81 mg/ml ; 0.0115 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.0

Safety of [ 127248-99-1 ]

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 [ 127248-99-1 ]

* 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.

  • Downstream synthetic route of [ 127248-99-1 ]

[ 127248-99-1 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 108-94-1 ]
  • [ 127248-99-1 ]
  • [ 127249-00-7 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide In methanol; water at 40℃; for 4h;
  • 2
  • [ 127248-99-1 ]
  • 2,6-Bis-<(3-azidophenyl)-methylen>-cyclohexan [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 33 percent NaOH / H2O; methanol / 4 h / 40 °C 2: 1) NaNO2, conc. HCl, 2) NaN3 / 1) H2O, cooling, 2) H2O, 30 min
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