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[ CAS No. 132127-34-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 132127-34-5
Chemical Structure| 132127-34-5
Chemical Structure| 132127-34-5
Structure of 132127-34-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 132127-34-5 ]

CAS No. :132127-34-5 MDL No. :MFCD07368374
Formula : C9H9NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :FBZSDKXFQUKDLD-JGVFFNPUSA-N
M.W : 163.17 Pubchem ID :10219589
Synonyms :

Calculated chemistry of [ 132127-34-5 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 46.99
TPSA : 49.33 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) : -7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.21
Log Po/w (XLOGP3) : 0.22
Log Po/w (WLOGP) : -0.49
Log Po/w (MLOGP) : 1.08
Log Po/w (SILICOS-IT) : 1.02
Consensus Log Po/w : 0.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.29
Solubility : 8.29 mg/ml ; 0.0508 mol/l
Class : Very soluble
Log S (Ali) : -0.82
Solubility : 25.0 mg/ml ; 0.153 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.12
Solubility : 1.23 mg/ml ; 0.00755 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.85

Safety of [ 132127-34-5 ]

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 [ 132127-34-5 ]

* 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 [ 132127-34-5 ]
  • Downstream synthetic route of [ 132127-34-5 ]

[ 132127-34-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 132127-34-5 ]
  • [ 149249-91-2 ]
Reference: [1] Tetrahedron Letters, 1998, vol. 39, # 21, p. 3559 - 3562
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