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[ CAS No. 530-57-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 530-57-4
Chemical Structure| 530-57-4
Structure of 530-57-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 530-57-4 ]

CAS No. :530-57-4 MDL No. :MFCD00002552
Formula : C9H10O5 Boiling Point : -
Linear Structure Formula :- InChI Key :JMSVCTWVEWCHDZ-UHFFFAOYSA-N
M.W :198.17 Pubchem ID :10742
Synonyms :
Syringic acid

Calculated chemistry of [ 530-57-4 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 48.41
TPSA : 75.99 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) : -6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.66
Log Po/w (XLOGP3) : 1.04
Log Po/w (WLOGP) : 1.11
Log Po/w (MLOGP) : 0.49
Log Po/w (SILICOS-IT) : 0.77
Consensus Log Po/w : 1.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.84
Solubility : 2.84 mg/ml ; 0.0144 mol/l
Class : Very soluble
Log S (Ali) : -2.23
Solubility : 1.18 mg/ml ; 0.00594 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.46
Solubility : 6.93 mg/ml ; 0.035 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.7

Safety of [ 530-57-4 ]

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

Application In Synthesis of [ 530-57-4 ]

* 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 [ 530-57-4 ]
  • Downstream synthetic route of [ 530-57-4 ]

[ 530-57-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 530-57-4 ]
  • [ 24697-74-3 ]
Reference: [1] Chinese Chemical Letters, 2017, vol. 28, # 6, p. 1172 - 1175
[2] Patent: CN106866464, 2017, A,
  • 2
  • [ 18470-06-9 ]
  • [ 530-57-4 ]
  • [ 487-70-7 ]
  • [ 109717-92-2 ]
Reference: [1] Food Chemistry, 2016, vol. 199, p. 902 - 910
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