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[ CAS No. 553-86-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 553-86-6
Chemical Structure| 553-86-6
Chemical Structure| 553-86-6
Structure of 553-86-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 553-86-6 ]

CAS No. :553-86-6 MDL No. :MFCD00005856
Formula : C8H6O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ACZGCWSMSTYWDQ-UHFFFAOYSA-N
M.W : 134.13 Pubchem ID :68382
Synonyms :

Calculated chemistry of [ 553-86-6 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 35.99
TPSA : 26.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.62
Log Po/w (XLOGP3) : 1.35
Log Po/w (WLOGP) : 1.15
Log Po/w (MLOGP) : 1.54
Log Po/w (SILICOS-IT) : 2.23
Consensus Log Po/w : 1.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.97
Solubility : 1.45 mg/ml ; 0.0108 mol/l
Class : Very soluble
Log S (Ali) : -1.5
Solubility : 4.2 mg/ml ; 0.0313 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.54
Solubility : 0.383 mg/ml ; 0.00286 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 553-86-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H317-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 553-86-6 ]

* 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 [ 553-86-6 ]
  • Downstream synthetic route of [ 553-86-6 ]

[ 553-86-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 67-56-1 ]
  • [ 553-86-6 ]
  • [ 22446-37-3 ]
YieldReaction ConditionsOperation in experiment
99% at 50℃; for 0.5 h; Reference Example 263 A mixture of 2-coumaranone (25.00 g), a10percent solution (30 ml) of hydrogen chloride in methanol and methanol (30 ml) was stirred at50 C for 30 minutes. The reaction solution was concentrated. Ethyl acetate and aqueous sodium hydrogen carbonate were added to the residue and the mixture was extracted. The ethyl acetate layer was washed with saturated aqueous sodium chloride solution, dried(MgS04) and concentrated. The residue was subjected to silica gel column chromatography, and methyl (2-hydroxyphenyl) acetate (30.60 g, yield99percent) was obtained as a colorless oil from a fraction eluted with diethyl ether. H-NMR(CDC13) g : 3.68 (2H, s), 3.74 (3H, s), 6.86-6. 93 (2H,m), 7.10(1H, dd, J=7.2, 1.6 Hz), 7.16-7. 20(1H, m), 7.35 (1H, <Desc/Clms Page number 248>brs).
Reference: [1] Patent: WO2003/99793, 2003, A1, . Location in patent: Page 247
[2] Synthetic Communications, 1994, vol. 24, # 19, p. 2743 - 2747
  • 2
  • [ 553-86-6 ]
  • [ 167145-13-3 ]
Reference: [1] Patent: CN106278831, 2017, A,
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