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[ CAS No. 13511-38-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 13511-38-1
Chemical Structure| 13511-38-1
Chemical Structure| 13511-38-1
Structure of 13511-38-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 13511-38-1 ]

CAS No. :13511-38-1 MDL No. :MFCD00004195
Formula : C5H9ClO2 Boiling Point : -
Linear Structure Formula :- InChI Key :YBJGQSNSAWZZHL-UHFFFAOYSA-N
M.W : 136.58 Pubchem ID :83542
Synonyms :

Calculated chemistry of [ 13511-38-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 32.46
TPSA : 37.3 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) : -6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.68
Log Po/w (XLOGP3) : 1.25
Log Po/w (WLOGP) : 1.34
Log Po/w (MLOGP) : 1.27
Log Po/w (SILICOS-IT) : 0.83
Consensus Log Po/w : 1.07

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.34
Solubility : 6.21 mg/ml ; 0.0455 mol/l
Class : Very soluble
Log S (Ali) : -1.63
Solubility : 3.19 mg/ml ; 0.0234 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.07
Solubility : 11.7 mg/ml ; 0.0857 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.33

Safety of [ 13511-38-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 13511-38-1 ]

* 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 [ 13511-38-1 ]
  • Downstream synthetic route of [ 13511-38-1 ]

[ 13511-38-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 13511-38-1 ]
  • [ 14002-80-3 ]
Reference: [1] Patent: US4405357, 1983, A,
  • 2
  • [ 13511-38-1 ]
  • [ 180181-02-6 ]
Reference: [1] Patent: EP2865664, 2015, A1,
[2] Patent: US2015/210635, 2015, A1,
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