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[ CAS No. 56816-01-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 56816-01-4
Chemical Structure| 56816-01-4
Chemical Structure| 56816-01-4
Structure of 56816-01-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 56816-01-4 ]

CAS No. :56816-01-4 MDL No. :MFCD00066206
Formula : C6H12O3 Boiling Point : -
Linear Structure Formula :COCHCO2CH3HCH3H2CH2 InChI Key :OMSUIQOIVADKIM-YFKPBYRVSA-N
M.W : 132.16 Pubchem ID :6950306
Synonyms :
Ethyl (S)-3-hydroxybutyrate
Chemical Name :(S)-Ethyl 3-hydroxybutanoate

Calculated chemistry of [ 56816-01-4 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.4
TPSA : 46.53 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) : -6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.95
Log Po/w (XLOGP3) : 0.17
Log Po/w (WLOGP) : 0.32
Log Po/w (MLOGP) : 0.39
Log Po/w (SILICOS-IT) : 0.41
Consensus Log Po/w : 0.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.5
Solubility : 41.6 mg/ml ; 0.314 mol/l
Class : Very soluble
Log S (Ali) : -0.7
Solubility : 26.1 mg/ml ; 0.197 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.59
Solubility : 33.8 mg/ml ; 0.256 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.08

Safety of [ 56816-01-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P312-P332+P313-P337+P313-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302+H312-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 56816-01-4 ]

* 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 [ 56816-01-4 ]
  • Downstream synthetic route of [ 56816-01-4 ]

[ 56816-01-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 56816-01-4 ]
  • [ 870-50-8 ]
  • [ 16466-61-8 ]
  • [ 119645-81-7 ]
  • [ 119645-77-1 ]
Reference: [1] Tetrahedron, 1988, vol. 44, # 17, p. 5553 - 5562
[2] Tetrahedron, 1988, vol. 44, # 17, p. 5553 - 5562
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