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[ CAS No. 62572-90-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 62572-90-1
Chemical Structure| 62572-90-1
Chemical Structure| 62572-90-1
Structure of 62572-90-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 62572-90-1 ]

CAS No. :62572-90-1 MDL No. :MFCD18382386
Formula : C12H18O4 Boiling Point : -
Linear Structure Formula :- InChI Key :MELFVOGWPJFQBB-UHFFFAOYSA-N
M.W :226.27 Pubchem ID :13186849
Synonyms :

Calculated chemistry of [ 62572-90-1 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 60.54
TPSA : 58.92 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) : -7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.23
Log Po/w (XLOGP3) : 0.83
Log Po/w (WLOGP) : 0.61
Log Po/w (MLOGP) : 0.67
Log Po/w (SILICOS-IT) : 1.89
Consensus Log Po/w : 1.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.58
Solubility : 5.93 mg/ml ; 0.0262 mol/l
Class : Very soluble
Log S (Ali) : -1.65
Solubility : 5.07 mg/ml ; 0.0224 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.79
Solubility : 0.366 mg/ml ; 0.00162 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.42

Safety of [ 62572-90-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H315-H319-H335-H303 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 62572-90-1 ]

* 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 [ 62572-90-1 ]

[ 62572-90-1 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 56718-70-8 ]
  • [ 62572-90-1 ]
YieldReaction ConditionsOperation in experiment
85% With β‐cyclodextrin In methanol; water at 40℃; for 6h;
  • 2
  • [ 56718-71-9 ]
  • [ 62572-90-1 ]
  • 3
  • [ 32136-81-5 ]
  • [ 62572-90-1 ]
  • 4
  • [ 62572-90-1 ]
  • [ 56718-70-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: pyridine / 24 h / Ambient temperature 2: 0.50 g / NaOCH3 / methanol / 0.5 h / 50 - 60 °C
  • 5
  • [ 56718-70-8 ]
  • [ 62572-90-1 ]
  • [ 105780-38-9 ]
YieldReaction ConditionsOperation in experiment
With water at 20℃; Resolution of racemate; enantioselective reaction;
  • 6
  • [ 56718-71-9 ]
  • [ 62572-90-1 ]
  • [ 105780-38-9 ]
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