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[ CAS No. 33545-98-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 33545-98-1
Chemical Structure| 33545-98-1
Structure of 33545-98-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 33545-98-1 ]

CAS No. :33545-98-1 MDL No. :MFCD02090802
Formula : C9H21ClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :GWPFSBFDCMJTSD-UHFFFAOYSA-N
M.W : 224.73 Pubchem ID :44828815
Synonyms :

Calculated chemistry of [ 33545-98-1 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.89
Num. rotatable bonds : 7
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 59.56
TPSA : 64.35 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) : -6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.5
Log Po/w (WLOGP) : 2.05
Log Po/w (MLOGP) : 1.26
Log Po/w (SILICOS-IT) : 0.55
Consensus Log Po/w : 1.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.72
Solubility : 4.32 mg/ml ; 0.0192 mol/l
Class : Very soluble
Log S (Ali) : -2.46
Solubility : 0.781 mg/ml ; 0.00347 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.09
Solubility : 1.81 mg/ml ; 0.00807 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.2

Safety of [ 33545-98-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 33545-98-1 ]

* 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 [ 33545-98-1 ]
  • Downstream synthetic route of [ 33545-98-1 ]

[ 33545-98-1 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 129392-85-4 ]
  • [ 33545-98-1 ]
Reference: [1] Synthesis, 1990, p. 366 - 368
[2] Tetrahedron Letters, 2001, vol. 42, # 14, p. 2709 - 2711
  • 2
  • [ 24424-99-5 ]
  • [ 33545-98-1 ]
Reference: [1] Synthesis, 1990, p. 366 - 368
  • 3
  • [ 75178-87-9 ]
  • [ 33545-98-1 ]
Reference: [1] Synthesis, 1990, p. 366 - 368
  • 4
  • [ 174626-25-6 ]
  • [ 33545-98-1 ]
Reference: [1] Synthesis, 1990, p. 366 - 368
  • 5
  • [ 13325-10-5 ]
  • [ 33545-98-1 ]
Reference: [1] Patent: US2012/108515, 2012, A1,
  • 6
  • [ 68076-36-8 ]
  • [ 33545-98-1 ]
Reference: [1] Synthesis, 1982, # 5, p. 404 - 405
  • 7
  • [ 1070-19-5 ]
  • [ 33545-98-1 ]
Reference: [1] Synthesis, 1982, # 5, p. 404 - 405
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