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[ CAS No. 909709-43-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 909709-43-9
Chemical Structure| 909709-43-9
Structure of 909709-43-9 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 909709-43-9 ]

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Product Details of [ 909709-43-9 ]

CAS No. :909709-43-9 MDL No. :MFCD06228019
Formula : C9H9Cl2NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ACJWNKAQMZQVBW-QMMMGPOBSA-N
M.W : 234.08 Pubchem ID :686727
Synonyms :

Calculated chemistry of [ 909709-43-9 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 55.52
TPSA : 63.32 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) : -7.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.34
Log Po/w (XLOGP3) : -0.3
Log Po/w (WLOGP) : 2.14
Log Po/w (MLOGP) : 2.23
Log Po/w (SILICOS-IT) : 2.17
Consensus Log Po/w : 1.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.22
Solubility : 14.1 mg/ml ; 0.0601 mol/l
Class : Very soluble
Log S (Ali) : -0.57
Solubility : 63.1 mg/ml ; 0.269 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.1
Solubility : 0.184 mg/ml ; 0.000785 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 909709-43-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330-P501 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 909709-43-9 ]

* 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 [ 909709-43-9 ]

[ 909709-43-9 ] Synthesis Path-Downstream   1~1

  • 1
  • n-propyl 3-amino-3-(3,4-dichlorophenyl)propionate [ No CAS ]
  • [ 909709-43-9 ]
  • C12H15Cl2NO2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
34% With Amano Lipase PS; water In tert-butyl methyl ether for 15h; Enzymatic reaction; optical yield given as %ee; enantioselective reaction;
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