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[ CAS No. 21617-15-2 ] {[proInfo.proName]}

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Chemical Structure| 21617-15-2
Chemical Structure| 21617-15-2
Structure of 21617-15-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 21617-15-2 ]

CAS No. :21617-15-2 MDL No. :MFCD00795494
Formula : C9H8ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :HOLTZTRNTRXTNX-UHFFFAOYSA-N
M.W : 181.62 Pubchem ID :88974
Synonyms :

Calculated chemistry of [ 21617-15-2 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.77
TPSA : 29.1 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) : -5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.76
Log Po/w (XLOGP3) : 2.02
Log Po/w (WLOGP) : 1.77
Log Po/w (MLOGP) : 1.62
Log Po/w (SILICOS-IT) : 2.73
Consensus Log Po/w : 1.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.61
Solubility : 0.447 mg/ml ; 0.00246 mol/l
Class : Soluble
Log S (Ali) : -2.26
Solubility : 1.0 mg/ml ; 0.00552 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.78
Solubility : 0.0299 mg/ml ; 0.000165 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.55

Safety of [ 21617-15-2 ]

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 [ 21617-15-2 ]

* 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 [ 21617-15-2 ]
  • Downstream synthetic route of [ 21617-15-2 ]

[ 21617-15-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 21617-15-2 ]
  • [ 86-99-7 ]
  • [ 611-36-9 ]
Reference: [1] Patent: US4412076, 1983, A,
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