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[ CAS No. 29840-57-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 29840-57-1
Chemical Structure| 29840-57-1
Structure of 29840-57-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 29840-57-1 ]

CAS No. :29840-57-1 MDL No. :MFCD12546205
Formula : C7H16ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :JELXJZASXLHKDV-UHFFFAOYSA-N
M.W : 181.66 Pubchem ID :16094861
Synonyms :

Calculated chemistry of [ 29840-57-1 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.72
TPSA : 52.32 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) : -6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.27
Log Po/w (WLOGP) : 1.48
Log Po/w (MLOGP) : 1.08
Log Po/w (SILICOS-IT) : 0.74
Consensus Log Po/w : 0.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.37
Solubility : 7.74 mg/ml ; 0.0426 mol/l
Class : Very soluble
Log S (Ali) : -1.97
Solubility : 1.96 mg/ml ; 0.0108 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.6
Solubility : 4.57 mg/ml ; 0.0252 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 29840-57-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 29840-57-1 ]

* 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 [ 29840-57-1 ]
  • Downstream synthetic route of [ 29840-57-1 ]

[ 29840-57-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 660-88-8 ]
  • [ 29840-57-1 ]
Reference: [1] Patent: US4340730, 1982, A,
[2] Patent: US4555520, 1985, A,
  • 2
  • [ 64-17-5 ]
  • [ 660-88-8 ]
  • [ 29840-57-1 ]
Reference: [1] Journal of Medicinal Chemistry, 2006, vol. 49, # 25, p. 7540 - 7544
[2] European Journal of Organic Chemistry, 2009, # 17, p. 2828 - 2835
[3] Journal of the American Chemical Society, 2016, vol. 138, # 30, p. 9714 - 9719
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