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[ CAS No. 1191885-41-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1191885-41-2
Chemical Structure| 1191885-41-2
Chemical Structure| 1191885-41-2
Structure of 1191885-41-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1191885-41-2 ]

CAS No. :1191885-41-2 MDL No. :MFCD13186761
Formula : C6H10N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :KLAVLUWNPFSXTG-BYPYZUCNSA-N
M.W : 158.16 Pubchem ID :44520133
Synonyms :

Calculated chemistry of [ 1191885-41-2 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 43.76
TPSA : 67.43 Ų

Pharmacokinetics

GI absorption : Low
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) : -8.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.2
Log Po/w (XLOGP3) : -1.13
Log Po/w (WLOGP) : -2.51
Log Po/w (MLOGP) : -1.38
Log Po/w (SILICOS-IT) : -0.25
Consensus Log Po/w : -0.82

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.02
Solubility : 167.0 mg/ml ; 1.06 mol/l
Class : Highly soluble
Log S (Ali) : 0.21
Solubility : 254.0 mg/ml ; 1.6 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.81
Solubility : 24.2 mg/ml ; 0.153 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.11

Safety of [ 1191885-41-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H317-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1191885-41-2 ]

* 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 [ 1191885-41-2 ]
  • Downstream synthetic route of [ 1191885-41-2 ]

[ 1191885-41-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 24424-99-5 ]
  • [ 1191885-41-2 ]
  • [ 1033713-11-9 ]
Reference: [1] Journal of Organic Chemistry, 2009, vol. 74, # 21, p. 8433 - 8436
  • 2
  • [ 1191885-40-1 ]
  • [ 1191885-41-2 ]
Reference: [1] Journal of Organic Chemistry, 2009, vol. 74, # 21, p. 8433 - 8436
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