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[ CAS No. 627-91-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 627-91-8
Chemical Structure| 627-91-8
Chemical Structure| 627-91-8
Structure of 627-91-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 627-91-8 ]

CAS No. :627-91-8 MDL No. :MFCD00004418
Formula : C7H12O4 Boiling Point : -
Linear Structure Formula :- InChI Key :UOBSVARXACCLLH-UHFFFAOYSA-N
M.W : 160.17 Pubchem ID :12328
Synonyms :

Calculated chemistry of [ 627-91-8 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.71
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.82
TPSA : 63.6 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) : -6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.2
Log Po/w (XLOGP3) : 0.7
Log Po/w (WLOGP) : 0.8
Log Po/w (MLOGP) : 0.6
Log Po/w (SILICOS-IT) : 0.62
Consensus Log Po/w : 0.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.88
Solubility : 21.2 mg/ml ; 0.132 mol/l
Class : Very soluble
Log S (Ali) : -1.61
Solubility : 3.9 mg/ml ; 0.0244 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.94
Solubility : 18.5 mg/ml ; 0.115 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.41

Safety of [ 627-91-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 627-91-8 ]

* 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 [ 627-91-8 ]
  • Downstream synthetic route of [ 627-91-8 ]

[ 627-91-8 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 112-80-1 ]
  • [ 627-91-8 ]
  • [ 1120-34-9 ]
Reference: [1] Journal of the Chemical Society, 1953, p. 2393,2397
  • 2
  • [ 56-23-5 ]
  • [ 627-91-8 ]
  • [ 7726-95-6 ]
  • [ 5454-83-1 ]
Reference: [1] DRP/DRBP Org.Chem.,
[2] Chemische Berichte, 1942, vol. 75, p. 294
  • 3
  • [ 6654-36-0 ]
  • [ 3878-55-5 ]
  • [ 1501-27-5 ]
  • [ 627-91-8 ]
Reference: [1] Journal de Chimie Physique et de Physico-Chimie Biologique, 1995, vol. 92, # 7-8, p. 1344 - 1364
  • 4
  • [ 627-91-8 ]
  • [ 52221-07-5 ]
Reference: [1] Patent: WO2012/51036, 2012, A1,
  • 5
  • [ 627-91-8 ]
  • [ 56523-59-2 ]
Reference: [1] Canadian Journal of Chemistry, 1964, vol. 42, p. 1788 - 1791
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