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[ CAS No. 6287-86-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 6287-86-1
Chemical Structure| 6287-86-1
Chemical Structure| 6287-86-1
Structure of 6287-86-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6287-86-1 ]

CAS No. :6287-86-1 MDL No. :MFCD00460463
Formula : C10H10O3 Boiling Point : -
Linear Structure Formula :- InChI Key :BHYVHYPBRYOMGC-UHFFFAOYSA-N
M.W :178.19 Pubchem ID :80498
Synonyms :

Calculated chemistry of [ 6287-86-1 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.92
TPSA : 43.37 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.97
Log Po/w (XLOGP3) : 2.0
Log Po/w (WLOGP) : 1.68
Log Po/w (MLOGP) : 1.59
Log Po/w (SILICOS-IT) : 2.21
Consensus Log Po/w : 1.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.28
Solubility : 0.93 mg/ml ; 0.00522 mol/l
Class : Soluble
Log S (Ali) : -2.54
Solubility : 0.517 mg/ml ; 0.0029 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.83
Solubility : 0.267 mg/ml ; 0.0015 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.31

Safety of [ 6287-86-1 ]

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 [ 6287-86-1 ]

* 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 [ 6287-86-1 ]
  • Downstream synthetic route of [ 6287-86-1 ]

[ 6287-86-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 27332-37-2 ]
  • [ 34046-43-0 ]
  • [ 93-89-0 ]
  • [ 6287-86-1 ]
  • [ 101-97-3 ]
  • [ 141-05-9 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1993, vol. 41, # 12, p. 2187 - 2189
  • 2
  • [ 6287-86-1 ]
  • [ 71441-28-6 ]
Reference: [1] Chem.Abstr., 1979, vol. 91, # 140631,
  • 3
  • [ 6287-86-1 ]
  • [ 19675-63-9 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1885, vol. 231, p. 363
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