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[ CAS No. 2486-80-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2486-80-8
Chemical Structure| 2486-80-8
Chemical Structure| 2486-80-8
Structure of 2486-80-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2486-80-8 ]

CAS No. :2486-80-8 MDL No. :MFCD00114479
Formula : C8H9NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :OLJXRTRRJSMURJ-UHFFFAOYSA-N
M.W : 167.16 Pubchem ID :75599
Synonyms :

Calculated chemistry of [ 2486-80-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 44.3
TPSA : 72.55 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) : -7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.98
Log Po/w (XLOGP3) : 0.45
Log Po/w (WLOGP) : 0.98
Log Po/w (MLOGP) : -0.37
Log Po/w (SILICOS-IT) : 0.5
Consensus Log Po/w : 0.51

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -1.4
Solubility : 6.69 mg/ml ; 0.04 mol/l
Class : Very soluble
Log S (Ali) : -1.54
Solubility : 4.8 mg/ml ; 0.0287 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.53
Solubility : 4.91 mg/ml ; 0.0294 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.3

Safety of [ 2486-80-8 ]

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

Application In Synthesis of [ 2486-80-8 ]

* 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 [ 2486-80-8 ]
  • Downstream synthetic route of [ 2486-80-8 ]

[ 2486-80-8 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 67-56-1 ]
  • [ 2486-80-8 ]
  • [ 27492-84-8 ]
YieldReaction ConditionsOperation in experiment
86% at 0℃; Heating / reflux 2.9 g of 4-amino-2-methoxy-benzoic acid (77.17 mmol) was dissolved in 200 mL MeOH. At 0° C., to this solution was added 2 eq SOCl2 (12.5 mL, 154.24 mmol) The reaction mixture was heated to reflux temperature overnight. After solvent and excess of SOCl2 were removed under reduced pressure, the residue was suspended in 10percent Na2CO3. The precipitate that formed was solution was filtered and filter cake was washed with cold water until the washing became neutral. The product was then dried under vacuum at 50° C. About 12.04 g product was obtained after drying (86percent). M+H+(182).
Reference: [1] Patent: US2004/142940, 2004, A1, . Location in patent: Page/Page column 70
  • 2
  • [ 186581-53-3 ]
  • [ 2486-80-8 ]
  • [ 27492-84-8 ]
Reference: [1] Archiv der Pharmazie (Weinheim, Germany), 1951, vol. 284, p. 341,346
  • 3
  • [ 773837-37-9 ]
  • [ 2486-80-8 ]
  • [ 89469-52-3 ]
Reference: [1] European Journal of Organic Chemistry, 2016, vol. 2016, # 32, p. 5365 - 5376
  • 4
  • [ 2486-80-8 ]
  • [ 544-92-3 ]
  • [ 89469-52-3 ]
Reference: [1] Tetrahedron Letters, 1986, vol. 27, # 49, p. 5997 - 6000
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