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[ CAS No. 628-09-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 628-09-1
Chemical Structure| 628-09-1
Structure of 628-09-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 628-09-1 ]

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Product Details of [ 628-09-1 ]

CAS No. :628-09-1 MDL No. :MFCD00001000
Formula : C5H9ClO2 Boiling Point : -
Linear Structure Formula :- InChI Key :KPOHQIPNNIMWRL-UHFFFAOYSA-N
M.W : 136.58 Pubchem ID :12334
Synonyms :

Calculated chemistry of [ 628-09-1 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 32.23
TPSA : 26.3 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) : -6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.96
Log Po/w (XLOGP3) : 1.29
Log Po/w (WLOGP) : 1.18
Log Po/w (MLOGP) : 1.27
Log Po/w (SILICOS-IT) : 1.31
Consensus Log Po/w : 1.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.24
Solubility : 7.94 mg/ml ; 0.0581 mol/l
Class : Very soluble
Log S (Ali) : -1.44
Solubility : 4.93 mg/ml ; 0.0361 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.76
Solubility : 2.4 mg/ml ; 0.0175 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.48

Safety of [ 628-09-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P210-P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P370+P378-P403+P233-P403+P235-P405-P501 UN#:N/A
Hazard Statements:H227-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 628-09-1 ]

* 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 [ 628-09-1 ]
  • Downstream synthetic route of [ 628-09-1 ]

[ 628-09-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 127-08-2 ]
  • [ 64-19-7 ]
  • [ 109-70-6 ]
  • [ 628-66-0 ]
  • [ 628-09-1 ]
  • [ 592-33-6 ]
  • [ 627-30-5 ]
Reference: [1] Journal of the American Chemical Society, 1954, vol. 76, p. 56
  • 2
  • [ 127-08-2 ]
  • [ 64-19-7 ]
  • [ 109-70-6 ]
  • [ 628-66-0 ]
  • [ 628-09-1 ]
  • [ 592-33-6 ]
  • [ 627-30-5 ]
Reference: [1] Journal of the American Chemical Society, 1954, vol. 76, p. 56
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