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[ CAS No. 89895-55-6 ] {[proInfo.proName]}

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Chemical Structure| 89895-55-6
Chemical Structure| 89895-55-6
Structure of 89895-55-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 89895-55-6 ]

CAS No. :89895-55-6 MDL No. :MFCD01861791
Formula : C7H14ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :BQQZKNAQDKIGGZ-UHFFFAOYSA-N
M.W : 179.64 Pubchem ID :16336093
Synonyms :

Calculated chemistry of [ 89895-55-6 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.62
TPSA : 38.33 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) : -7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.52
Log Po/w (WLOGP) : 0.58
Log Po/w (MLOGP) : 0.69
Log Po/w (SILICOS-IT) : 0.9
Consensus Log Po/w : 0.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.15
Solubility : 12.7 mg/ml ; 0.0709 mol/l
Class : Very soluble
Log S (Ali) : -0.9
Solubility : 22.8 mg/ml ; 0.127 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.14
Solubility : 13.0 mg/ml ; 0.0723 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.94

Safety of [ 89895-55-6 ]

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 [ 89895-55-6 ]

* 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.

  • Upstream synthesis route of [ 89895-55-6 ]
  • Downstream synthetic route of [ 89895-55-6 ]

[ 89895-55-6 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 67-56-1 ]
  • [ 498-95-3 ]
  • [ 89895-55-6 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1991, vol. 39, # 5, p. 1199 - 1212
[2] Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences, 2009, vol. 64, # 11-12, p. 1617 - 1624
  • 2
  • [ 59-67-6 ]
  • [ 89895-55-6 ]
Reference: [1] Tetrahedron Asymmetry, 2007, vol. 18, # 2, p. 181 - 191
  • 3
  • [ 67-56-1 ]
  • [ 6034-80-6 ]
  • [ 89895-55-6 ]
Reference: [1] Tetrahedron Asymmetry, 2007, vol. 18, # 2, p. 181 - 191
  • 4
  • [ 24424-99-5 ]
  • [ 89895-55-6 ]
  • [ 148763-41-1 ]
Reference: [1] Tetrahedron Asymmetry, 2007, vol. 18, # 2, p. 181 - 191
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