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[ CAS No. 412324-07-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 412324-07-3
Chemical Structure| 412324-07-3
Chemical Structure| 412324-07-3
Structure of 412324-07-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 412324-07-3 ]

CAS No. :412324-07-3 MDL No. :MFCD20642737
Formula : C7H8O5 Boiling Point : -
Linear Structure Formula :- InChI Key :AZAMSTQBPOVYAK-NSCUHMNNSA-N
M.W : 172.14 Pubchem ID :71463700
Synonyms :

Calculated chemistry of [ 412324-07-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.29
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 39.03
TPSA : 91.67 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) : -7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.49
Log Po/w (XLOGP3) : 0.16
Log Po/w (WLOGP) : -0.08
Log Po/w (MLOGP) : -0.42
Log Po/w (SILICOS-IT) : -0.24
Consensus Log Po/w : -0.02

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -0.74
Solubility : 31.0 mg/ml ; 0.18 mol/l
Class : Very soluble
Log S (Ali) : -1.64
Solubility : 3.92 mg/ml ; 0.0228 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.9
Solubility : 1380.0 mg/ml ; 8.0 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.99

Safety of [ 412324-07-3 ]

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 [ 412324-07-3 ]

* 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 [ 412324-07-3 ]
  • Downstream synthetic route of [ 412324-07-3 ]

[ 412324-07-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 412018-96-3 ]
  • [ 412324-07-3 ]
Reference: [1] Journal of Organic Chemistry, 1941, vol. 6, p. 566,573
[2] Patent: US2334180, 1941, ,
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