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[ CAS No. 19322-27-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 19322-27-1
Chemical Structure| 19322-27-1
Structure of 19322-27-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 19322-27-1 ]

CAS No. :19322-27-1 MDL No. :MFCD02752619
Formula : C5H6O3 Boiling Point : -
Linear Structure Formula :- InChI Key :DLVYTANECMRFGX-UHFFFAOYSA-N
M.W : 114.10 Pubchem ID :4564493
Synonyms :

Calculated chemistry of [ 19322-27-1 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.4
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 26.42
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) : -6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.21
Log Po/w (XLOGP3) : 0.28
Log Po/w (WLOGP) : 0.38
Log Po/w (MLOGP) : -1.3
Log Po/w (SILICOS-IT) : 0.78
Consensus Log Po/w : 0.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.72
Solubility : 21.6 mg/ml ; 0.189 mol/l
Class : Very soluble
Log S (Ali) : -0.82
Solubility : 17.3 mg/ml ; 0.152 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.34
Solubility : 51.7 mg/ml ; 0.453 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.72

Safety of [ 19322-27-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 19322-27-1 ]

* 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.

  • Upstream synthesis route of [ 19322-27-1 ]
  • Downstream synthetic route of [ 19322-27-1 ]

[ 19322-27-1 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 19322-27-1 ]
  • [ 52-90-4 ]
  • [ 3581-91-7 ]
  • [ 74015-70-6 ]
  • [ 20662-84-4 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2001, vol. 49, # 2, p. 816 - 822
  • 2
  • [ 19322-27-1 ]
  • [ 52-90-4 ]
  • [ 3581-91-7 ]
  • [ 74015-70-6 ]
  • [ 20662-84-4 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2001, vol. 49, # 2, p. 816 - 822
  • 3
  • [ 685-73-4 ]
  • [ 98-01-1 ]
  • [ 35942-09-7 ]
  • [ 6005-10-3 ]
  • [ 19322-27-1 ]
  • [ 1197-09-7 ]
  • [ 24677-78-9 ]
  • [ 120-80-9 ]
  • [ 488-17-5 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2018,
  • 4
  • [ 58-86-6 ]
  • [ 3511-31-7 ]
  • [ 1073-96-7 ]
  • [ 19322-27-1 ]
  • [ 765-70-8 ]
Reference: [1] Journal of the Chemical Society. Perkin Transactions 2, 1999, # 10, p. 2213 - 2218
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