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[ CAS No. 1345983-89-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1345983-89-2
Chemical Structure| 1345983-89-2
Chemical Structure| 1345983-89-2
Structure of 1345983-89-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1345983-89-2 ]

CAS No. :1345983-89-2 MDL No. :MFCD27952975
Formula : C9H17NO6 Boiling Point : -
Linear Structure Formula :- InChI Key :QJGRKOMLBCJWAY-UHFFFAOYSA-N
M.W : 235.23 Pubchem ID :72942546
Synonyms :

Calculated chemistry of [ 1345983-89-2 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 6
Num. H-bond acceptors : 7.0
Num. H-bond donors : 2.0
Molar Refractivity : 54.54
TPSA : 115.92 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) : -10.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.23
Log Po/w (XLOGP3) : -3.49
Log Po/w (WLOGP) : -0.47
Log Po/w (MLOGP) : -0.48
Log Po/w (SILICOS-IT) : -0.15
Consensus Log Po/w : -0.47

Druglikeness

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

Water Solubility

Log S (ESOL) : 1.3
Solubility : 4650.0 mg/ml ; 19.8 mol/l
Class : Highly soluble
Log S (Ali) : 1.64
Solubility : 10200.0 mg/ml ; 43.3 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.53
Solubility : 69.6 mg/ml ; 0.296 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.89

Safety of [ 1345983-89-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1345983-89-2 ]

* 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 [ 1345983-89-2 ]
  • Downstream synthetic route of [ 1345983-89-2 ]

[ 1345983-89-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 77313-09-8 ]
  • [ 64-19-7 ]
  • [ 1345983-89-2 ]
Reference: [1] Patent: WO2011/137135, 2011, A1, . Location in patent: Page/Page column 60-61
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