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[ CAS No. 89942-34-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 89942-34-7
Chemical Structure| 89942-34-7
Chemical Structure| 89942-34-7
Structure of 89942-34-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 89942-34-7 ]

CAS No. :89942-34-7 MDL No. :MFCD07780726
Formula : C8H7IO3 Boiling Point : -
Linear Structure Formula :- InChI Key :KKAZLRGZDIWYJT-UHFFFAOYSA-N
M.W : 278.04 Pubchem ID :13450756
Synonyms :

Calculated chemistry of [ 89942-34-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.61
TPSA : 46.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.61
Log Po/w (XLOGP3) : 2.16
Log Po/w (WLOGP) : 2.0
Log Po/w (MLOGP) : 2.21
Log Po/w (SILICOS-IT) : 2.18
Consensus Log Po/w : 2.03

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.16
Solubility : 0.191 mg/ml ; 0.000688 mol/l
Class : Soluble
Log S (Ali) : -2.77
Solubility : 0.472 mg/ml ; 0.0017 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.85
Solubility : 0.395 mg/ml ; 0.00142 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.84

Safety of [ 89942-34-7 ]

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 [ 89942-34-7 ]

* 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 [ 89942-34-7 ]
  • Downstream synthetic route of [ 89942-34-7 ]

[ 89942-34-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 89942-34-7 ]
  • [ 755027-18-0 ]
Reference: [1] Chemical Science, 2018, vol. 9, # 15, p. 3860 - 3865
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