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[ CAS No. 475058-41-4 ] {[proInfo.proName]}

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Chemical Structure| 475058-41-4
Chemical Structure| 475058-41-4
Structure of 475058-41-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 475058-41-4 ]

CAS No. :475058-41-4 MDL No. :MFCD03426348
Formula : C5H12ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :VLECDMDGMKPUSK-JEDNCBNOSA-N
M.W : 137.61 Pubchem ID :16211918
Synonyms :

Calculated chemistry of [ 475058-41-4 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 38.88
TPSA : 32.26 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.47
Log Po/w (WLOGP) : 0.15
Log Po/w (MLOGP) : 0.21
Log Po/w (SILICOS-IT) : 0.73
Consensus Log Po/w : 0.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.99
Solubility : 14.1 mg/ml ; 0.103 mol/l
Class : Very soluble
Log S (Ali) : -0.72
Solubility : 26.4 mg/ml ; 0.192 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.44
Solubility : 50.3 mg/ml ; 0.366 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 475058-41-4 ]

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 [ 475058-41-4 ]

* 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 [ 475058-41-4 ]
  • Downstream synthetic route of [ 475058-41-4 ]

[ 475058-41-4 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 475058-41-4 ]
  • [ 50-00-0 ]
  • [ 62367-59-3 ]
Reference: [1] Patent: EP2019100, 2009, A1, . Location in patent: Page/Page column 30-31
  • 2
  • [ 924651-55-8 ]
  • [ 475058-41-4 ]
Reference: [1] Tetrahedron, 2007, vol. 63, # 2, p. 331 - 336
  • 3
  • [ 924651-53-6 ]
  • [ 475058-41-4 ]
Reference: [1] Tetrahedron, 2007, vol. 63, # 2, p. 331 - 336
  • 4
  • [ 924651-52-5 ]
  • [ 475058-41-4 ]
Reference: [1] Tetrahedron, 2007, vol. 63, # 2, p. 331 - 336
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