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[ CAS No. 7497-07-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 7497-07-6
Chemical Structure| 7497-07-6
Structure of 7497-07-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 7497-07-6 ]

CAS No. :7497-07-6 MDL No. :MFCD02006898
Formula : C12H15Cl2NO Boiling Point : -
Linear Structure Formula :- InChI Key :ARDYECYBETXQFD-UHFFFAOYSA-N
M.W : 260.16 Pubchem ID :346721
Synonyms :
Chemical Name :3,4-Dichloro-N-(pentan-2-yl)benzamide

Calculated chemistry of [ 7497-07-6 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 5
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 68.69
TPSA : 29.1 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.94
Log Po/w (XLOGP3) : 4.89
Log Po/w (WLOGP) : 3.91
Log Po/w (MLOGP) : 3.79
Log Po/w (SILICOS-IT) : 3.95
Consensus Log Po/w : 3.9

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.48
Solubility : 0.00859 mg/ml ; 0.000033 mol/l
Class : Moderately soluble
Log S (Ali) : -5.24
Solubility : 0.00151 mg/ml ; 0.0000058 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.26
Solubility : 0.00141 mg/ml ; 0.00000543 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.98

Safety of [ 7497-07-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 7497-07-6 ]

* 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 [ 7497-07-6 ]
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