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[ CAS No. 3715-29-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3715-29-5
Chemical Structure| 3715-29-5
Structure of 3715-29-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 3715-29-5 ]

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Product Details of [ 3715-29-5 ]

CAS No. :3715-29-5 MDL No. :MFCD00002581
Formula : C5H7NaO3 Boiling Point : -
Linear Structure Formula :- InChI Key :WIQBZDCJCRFGKA-UHFFFAOYSA-M
M.W : 138.10 Pubchem ID :2724059
Synonyms :

Calculated chemistry of [ 3715-29-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.6
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 26.18
TPSA : 57.2 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : -10.94
Log Po/w (XLOGP3) : 0.71
Log Po/w (WLOGP) : -1.04
Log Po/w (MLOGP) : -0.09
Log Po/w (SILICOS-IT) : 0.02
Consensus Log Po/w : -2.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.01
Solubility : 13.4 mg/ml ; 0.0974 mol/l
Class : Very soluble
Log S (Ali) : -1.49
Solubility : 4.48 mg/ml ; 0.0324 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.03
Solubility : 148.0 mg/ml ; 1.07 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.03

Safety of [ 3715-29-5 ]

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

Application In Synthesis of [ 3715-29-5 ]

* 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.

  • Downstream synthetic route of [ 3715-29-5 ]

[ 3715-29-5 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 50-00-0 ]
  • [ 3715-29-5 ]
  • [ 13031-04-4 ]
  • [ 79-50-5 ]
  • 2
  • [ 64-67-5 ]
  • [ 3715-29-5 ]
  • [ 151561-32-9 ]
  • 3
  • [ 51308-35-1 ]
  • [ 3715-29-5 ]
  • [ 57304-91-3 ]
  • 4
  • [ 3715-29-5 ]
  • [ 135967-46-3 ]
  • [ 135967-48-5 ]
  • 5
  • [ 3715-29-5 ]
  • [ 72-18-4 ]
  • 6
  • [ 3715-29-5 ]
  • [ 17407-56-6 ]
  • 8
  • [ 3715-29-5 ]
  • [ 77257-02-4 ]
  • [ 77257-03-5 ]
  • 9
  • [ 3715-29-5 ]
  • sodium α-keto-β-deuteroisovalerate [ No CAS ]
  • 10
  • [ 3715-29-5 ]
  • C5H6(3)HO3(1-)*Na(1+) [ No CAS ]
  • 11
  • [ 1068-55-9 ]
  • [ 95-92-1 ]
  • [ 3715-29-5 ]
  • 12
  • [ 3715-29-5 ]
  • [ 77-78-1 ]
  • [ 58973-18-5 ]
  • 13
  • [ 67-56-1 ]
  • [ 3715-29-5 ]
  • [ 3952-67-8 ]
  • 14
  • [ 550-44-7 ]
  • [ 3715-29-5 ]
  • [ 32360-86-4 ]
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