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[ CAS No. 5497-76-7 ] {[proInfo.proName]}

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Chemical Structure| 5497-76-7
Chemical Structure| 5497-76-7
Structure of 5497-76-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5497-76-7 ]

CAS No. :5497-76-7 MDL No. :MFCD00153459
Formula : C9H18ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :IUUYANMOEMBTBV-FJXQXJEOSA-N
M.W : 207.70 Pubchem ID :6453107
Synonyms :

Calculated chemistry of [ 5497-76-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.89
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.27
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) : -6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.89
Log Po/w (WLOGP) : 1.5
Log Po/w (MLOGP) : 1.31
Log Po/w (SILICOS-IT) : 1.31
Consensus Log Po/w : 1.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.12
Solubility : 1.57 mg/ml ; 0.00758 mol/l
Class : Soluble
Log S (Ali) : -2.32
Solubility : 1.0 mg/ml ; 0.00482 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.7
Solubility : 4.11 mg/ml ; 0.0198 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.3

Safety of [ 5497-76-7 ]

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 [ 5497-76-7 ]

* 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 [ 5497-76-7 ]
  • Downstream synthetic route of [ 5497-76-7 ]

[ 5497-76-7 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 115-11-7 ]
  • [ 147-85-3 ]
  • [ 5497-76-7 ]
Reference: [1] Tetrahedron, 1985, vol. 41, # 23, p. 5633 - 5636
  • 2
  • [ 91237-84-2 ]
  • [ 5497-76-7 ]
Reference: [1] Journal of Organic Chemistry, 1994, vol. 59, # 11, p. 3216 - 3218
  • 3
  • [ 2812-46-6 ]
  • [ 5497-76-7 ]
Reference: [1] Journal of Organic Chemistry, 1994, vol. 59, # 11, p. 3216 - 3218
  • 4
  • [ 147-85-3 ]
  • [ 5497-76-7 ]
Reference: [1] Journal of Organic Chemistry, 1994, vol. 59, # 11, p. 3216 - 3218
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