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[ CAS No. 636-46-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 636-46-4
Chemical Structure| 636-46-4
Chemical Structure| 636-46-4
Structure of 636-46-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 636-46-4 ]

CAS No. :636-46-4 MDL No. :MFCD00010391
Formula : C8H6O5 Boiling Point : -
Linear Structure Formula :- InChI Key :BCEQKAQCUWUNML-UHFFFAOYSA-N
M.W : 182.13 Pubchem ID :12490
Synonyms :
Chemical Name :4-Hydroxyisophthalic acid

Calculated chemistry of [ 636-46-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 42.38
TPSA : 94.83 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) : -6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.69
Log Po/w (XLOGP3) : 1.51
Log Po/w (WLOGP) : 0.79
Log Po/w (MLOGP) : 0.63
Log Po/w (SILICOS-IT) : 0.15
Consensus Log Po/w : 0.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.13
Solubility : 1.35 mg/ml ; 0.00741 mol/l
Class : Soluble
Log S (Ali) : -3.11
Solubility : 0.142 mg/ml ; 0.000777 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.57
Solubility : 49.0 mg/ml ; 0.269 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.34

Safety of [ 636-46-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 636-46-4 ]

* 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 [ 636-46-4 ]
  • Downstream synthetic route of [ 636-46-4 ]

[ 636-46-4 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 636-46-4 ]
  • [ 79128-78-2 ]
Reference: [1] Journal of the Chemical Society, 1956, p. 3099,3102
  • 2
  • [ 67-56-1 ]
  • [ 636-46-4 ]
  • [ 79128-78-2 ]
  • [ 5985-24-0 ]
Reference: [1] Journal of the Chemical Society, 1956, p. 3099,3102
  • 3
  • [ 619-72-7 ]
  • [ 34133-58-9 ]
  • [ 636-46-4 ]
Reference: [1] Patent: US3933807, 1976, A,
  • 4
  • [ 636-46-4 ]
  • [ 616-76-2 ]
  • [ 855641-74-6 ]
Reference: [1] Chemische Berichte, 1878, vol. 11, p. 790,792
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