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[ CAS No. 54232-03-0 ] {[proInfo.proName]}

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Chemical Structure| 54232-03-0
Chemical Structure| 54232-03-0
Structure of 54232-03-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 54232-03-0 ]

CAS No. :54232-03-0 MDL No. :MFCD11519295
Formula : C6H6ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :UGDSWVXJJFIVAH-UHFFFAOYSA-N
M.W : 143.57 Pubchem ID :12852015
Synonyms :

Calculated chemistry of [ 54232-03-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.24
TPSA : 33.12 ?2

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) : -5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.41
Log Po/w (XLOGP3) : 1.82
Log Po/w (WLOGP) : 1.75
Log Po/w (MLOGP) : 0.75
Log Po/w (SILICOS-IT) : 1.98
Consensus Log Po/w : 1.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.37
Solubility : 0.612 mg/ml ; 0.00427 mol/l
Class : Soluble
Log S (Ali) : -2.14
Solubility : 1.05 mg/ml ; 0.00732 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.43
Solubility : 0.535 mg/ml ; 0.00372 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.49

Safety of [ 54232-03-0 ]

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

Application In Synthesis of [ 54232-03-0 ]

* 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 [ 54232-03-0 ]
  • Downstream synthetic route of [ 54232-03-0 ]

[ 54232-03-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 22280-56-4 ]
  • [ 7732-18-5 ]
  • [ 7439-89-6 ]
  • [ 54232-03-0 ]
  • [ 38186-82-2 ]
Reference: [1] Patent: US6133253, 2000, A,
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