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[ CAS No. 131690-56-7 ] {[proInfo.proName]}

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Chemical Structure| 131690-56-7
Chemical Structure| 131690-56-7
Structure of 131690-56-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 131690-56-7 ]

CAS No. :131690-56-7 MDL No. :MFCD00187209
Formula : C10H13NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :NYTANCDDCQVQHG-VIFPVBQESA-N
M.W : 195.22 Pubchem ID :684097
Synonyms :

Calculated chemistry of [ 131690-56-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 51.99
TPSA : 72.55 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) : -8.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.64
Log Po/w (XLOGP3) : -1.43
Log Po/w (WLOGP) : 0.85
Log Po/w (MLOGP) : 0.82
Log Po/w (SILICOS-IT) : 0.9
Consensus Log Po/w : 0.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.2
Solubility : 122.0 mg/ml ; 0.627 mol/l
Class : Very soluble
Log S (Ali) : 0.41
Solubility : 501.0 mg/ml ; 2.57 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -2.0
Solubility : 1.97 mg/ml ; 0.0101 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.68

Safety of [ 131690-56-7 ]

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 [ 131690-56-7 ]

* 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 [ 131690-56-7 ]
  • Downstream synthetic route of [ 131690-56-7 ]

[ 131690-56-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 24424-99-5 ]
  • [ 131690-56-7 ]
  • [ 159990-12-2 ]
Reference: [1] Tetrahedron, 1994, vol. 50, # 31, p. 9457 - 9470
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