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[ CAS No. 2133-33-7 ] {[proInfo.proName]}

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Chemical Structure| 2133-33-7
Chemical Structure| 2133-33-7
Structure of 2133-33-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2133-33-7 ]

CAS No. :2133-33-7 MDL No. :MFCD00066139
Formula : C6H12ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :AUGDEGXARBUSFU-JEDNCBNOSA-N
M.W : 165.62 Pubchem ID :12210878
Synonyms :

Calculated chemistry of [ 2133-33-7 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 44.3
TPSA : 49.33 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) : -8.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -1.51
Log Po/w (WLOGP) : 0.63
Log Po/w (MLOGP) : -1.86
Log Po/w (SILICOS-IT) : 0.46
Consensus Log Po/w : -0.45

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.15
Solubility : 234.0 mg/ml ; 1.41 mol/l
Class : Highly soluble
Log S (Ali) : 0.98
Solubility : 1580.0 mg/ml ; 9.55 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.42
Solubility : 62.2 mg/ml ; 0.376 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.78

Safety of [ 2133-33-7 ]

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 [ 2133-33-7 ]

* 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 [ 2133-33-7 ]
  • Downstream synthetic route of [ 2133-33-7 ]

[ 2133-33-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 3105-95-1 ]
  • [ 2133-33-7 ]
Reference: [1] Patent: US2006/276654, 2006, A1, . Location in patent: Page/Page column 3
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