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[ CAS No. 58498-61-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 58498-61-6
Chemical Structure| 58498-61-6
Chemical Structure| 58498-61-6
Structure of 58498-61-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 58498-61-6 ]

CAS No. :58498-61-6 MDL No. :MFCD00126916
Formula : C6H6ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :CBGCPCNUPUGPIF-UHFFFAOYSA-N
M.W : 143.57 Pubchem ID :14321048
Synonyms :

Calculated chemistry of [ 58498-61-6 ]

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 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) : -5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.69
Log Po/w (XLOGP3) : 1.82
Log Po/w (WLOGP) : 1.75
Log Po/w (MLOGP) : 1.16
Log Po/w (SILICOS-IT) : 1.98
Consensus Log Po/w : 1.68

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 : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.44

Safety of [ 58498-61-6 ]

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 [ 58498-61-6 ]

* 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 [ 58498-61-6 ]
  • Downstream synthetic route of [ 58498-61-6 ]

[ 58498-61-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1003-56-1 ]
  • [ 58498-61-6 ]
Reference: [1] Journal of Organic Chemistry, 1958, vol. 23, p. 1614
  • 2
  • [ 58498-61-6 ]
  • [ 59782-88-6 ]
Reference: [1] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1989, vol. 25, # 4, p. 428 - 433[2] Khimiya Geterotsiklicheskikh Soedinenii, 1989, # 4, p. 514 - 519
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