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[ CAS No. 627-95-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 627-95-2
Chemical Structure| 627-95-2
Structure of 627-95-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 627-95-2 ]

CAS No. :627-95-2 MDL No. :MFCD00012919
Formula : C5H12ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :BLOIUFYKQCCAGP-UHFFFAOYSA-N
M.W : 153.61 Pubchem ID :69398
Synonyms :

Calculated chemistry of [ 627-95-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 37.59
TPSA : 63.32 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) : -8.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -1.83
Log Po/w (WLOGP) : 1.0
Log Po/w (MLOGP) : 0.39
Log Po/w (SILICOS-IT) : -0.2
Consensus Log Po/w : -0.13

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.62
Solubility : 647.0 mg/ml ; 4.21 mol/l
Class : Highly soluble
Log S (Ali) : 1.02
Solubility : 1600.0 mg/ml ; 10.4 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.46
Solubility : 53.1 mg/ml ; 0.346 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.02

Safety of [ 627-95-2 ]

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 [ 627-95-2 ]

* 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 [ 627-95-2 ]
  • Downstream synthetic route of [ 627-95-2 ]

[ 627-95-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 67-56-1 ]
  • [ 627-95-2 ]
  • [ 29840-56-0 ]
Reference: [1] Journal of Medicinal Chemistry, 2017, vol. 60, # 2, p. 787 - 796
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