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[ CAS No. 210345-89-4 ] {[proInfo.proName]}

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Chemical Structure| 210345-89-4
Chemical Structure| 210345-89-4
Structure of 210345-89-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 210345-89-4 ]

CAS No. :210345-89-4 MDL No. :MFCD07372885
Formula : C7H15NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :IAXQYBCPMFDMOJ-ZCFIWIBFSA-N
M.W : 145.20 Pubchem ID :11355546
Synonyms :

Calculated chemistry of [ 210345-89-4 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.24
TPSA : 63.32 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) : -8.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.31
Log Po/w (XLOGP3) : -1.77
Log Po/w (WLOGP) : 0.69
Log Po/w (MLOGP) : 0.75
Log Po/w (SILICOS-IT) : 0.25
Consensus Log Po/w : 0.25

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.64
Solubility : 632.0 mg/ml ; 4.35 mol/l
Class : Highly soluble
Log S (Ali) : 0.96
Solubility : 1310.0 mg/ml ; 9.03 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.55
Solubility : 40.6 mg/ml ; 0.28 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.55

Safety of [ 210345-89-4 ]

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 [ 210345-89-4 ]

* 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 [ 210345-89-4 ]
  • Downstream synthetic route of [ 210345-89-4 ]

[ 210345-89-4 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 631899-15-5 ]
  • [ 210345-89-4 ]
  • [ 203854-56-2 ]
Reference: [1] Tetrahedron Asymmetry, 2008, vol. 19, # 24, p. 2839 - 2849
  • 2
  • [ 82911-69-1 ]
  • [ 210345-89-4 ]
  • [ 1018899-99-4 ]
Reference: [1] Tetrahedron Asymmetry, 2008, vol. 19, # 24, p. 2839 - 2849
[2] Journal of Organic Chemistry, 2003, vol. 68, # 4, p. 1575 - 1578
[3] Chemistry and Biodiversity, 2012, vol. 9, # 11, p. 2494 - 2506
  • 3
  • [ 28920-43-6 ]
  • [ 210345-89-4 ]
  • [ 1018899-99-4 ]
Reference: [1] Chemical communications (Cambridge, England), 2001, # 22, p. 2330 - 2331
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