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[ CAS No. 171670-23-8 ] {[proInfo.proName]}

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Chemical Structure| 171670-23-8
Chemical Structure| 171670-23-8
Structure of 171670-23-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 171670-23-8 ]

CAS No. :171670-23-8 MDL No. :MFCD16660686
Formula : C8H11ClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :QIDKZVAMKNKDAM-UHFFFAOYSA-N
M.W : 202.64 Pubchem ID :84819338
Synonyms :

Calculated chemistry of [ 171670-23-8 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.15
TPSA : 65.21 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.73
Log Po/w (WLOGP) : 0.98
Log Po/w (MLOGP) : 0.13
Log Po/w (SILICOS-IT) : 0.8
Consensus Log Po/w : 0.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.7
Solubility : 4.05 mg/ml ; 0.02 mol/l
Class : Very soluble
Log S (Ali) : -1.68
Solubility : 4.25 mg/ml ; 0.021 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.14
Solubility : 1.47 mg/ml ; 0.00726 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.85

Safety of [ 171670-23-8 ]

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 [ 171670-23-8 ]

* 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 [ 171670-23-8 ]
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