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[ CAS No. 42330-59-6 ] {[proInfo.proName]}

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Chemical Structure| 42330-59-6
Chemical Structure| 42330-59-6
Structure of 42330-59-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 42330-59-6 ]

CAS No. :42330-59-6 MDL No. :MFCD01935961
Formula : C6H6ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :HMPDWSBKPCOQDW-UHFFFAOYSA-N
M.W : 143.57 Pubchem ID :2763647
Synonyms :

Calculated chemistry of [ 42330-59-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 35.37
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) : -6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.47
Log Po/w (XLOGP3) : 0.93
Log Po/w (WLOGP) : 1.08
Log Po/w (MLOGP) : 0.49
Log Po/w (SILICOS-IT) : 1.85
Consensus Log Po/w : 1.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.74
Solubility : 2.59 mg/ml ; 0.0181 mol/l
Class : Very soluble
Log S (Ali) : -1.21
Solubility : 8.82 mg/ml ; 0.0614 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.45
Solubility : 0.514 mg/ml ; 0.00358 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.35

Safety of [ 42330-59-6 ]

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 [ 42330-59-6 ]

* 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.

  • Downstream synthetic route of [ 42330-59-6 ]
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