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[ CAS No. 2486-69-3 ] {[proInfo.proName]}

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Chemical Structure| 2486-69-3
Chemical Structure| 2486-69-3
Structure of 2486-69-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2486-69-3 ]

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Product Details of [ 2486-69-3 ]

CAS No. :2486-69-3 MDL No. :MFCD00016539
Formula : C8H9NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :JNFGLYJROFAOQP-UHFFFAOYSA-N
M.W : 167.16 Pubchem ID :288057
Synonyms :

Calculated chemistry of [ 2486-69-3 ]      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 ?2

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) : -6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.1
Log Po/w (XLOGP3) : 1.1
Log Po/w (WLOGP) : 0.98
Log Po/w (MLOGP) : -0.37
Log Po/w (SILICOS-IT) : 0.5
Consensus Log Po/w : 0.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.81
Solubility : 2.6 mg/ml ; 0.0156 mol/l
Class : Very soluble
Log S (Ali) : -2.22
Solubility : 1.02 mg/ml ; 0.00608 mol/l
Class : 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 : 1.35

Safety of [ 2486-69-3 ]

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 [ 2486-69-3 ]

* 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.

  • Downstream synthetic route of [ 2486-69-3 ]

[ 2486-69-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 755039-55-5 ]
  • [ 2486-69-3 ]
  • [ 755039-56-6 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; In ethanol; water; for 48.0h;Heating / reflux; 6.0 g of the compound Z3e and 5.1 g (31 mmol) 4-amino-3-methoxybenzoic acid are suspended in 90 mL ethanol and 350 mL water, combined with 3.5 mL concentrated hydrochloric acid and refluxed for 48 h. The reaction mixture is evaporated down, the residue stirred with methanol/diethyl ether and the precipitate formed is suction filtered. Yield: 6.3 g of a compound Z3 (light beige crystals)
With hydrogenchloride; In ethanol; water; for 48.0h;Heating / reflux; 6.0 g of the compound Z3e and 5.1 g (31 mmol) of 4-amino-3-methoxybenzoic acid are suspended in 90 mL ethanol and 350 mL water, combined with 3.5 mL conc. hydrochloric acid and refluxed for 48 h. The reaction mixture is evaporated down, the residue is stirred with methanol/diethyl ether and the precipitate formed is suction filtered. Yield: 6.3 g of a compound Z3 (light beige crystals)
With hydrogenchloride; In ethanol; water; for 48.0h;Heating / reflux; 6.0 g of the compound Z3e and 5.1 g (31 mmol) 4-amino-3-methoxybenzoic acid were suspended in 90 mL ethanol and 350 mL water, combined with 3.5 mL conc. hydrochloric acid and refluxed for 48 h. The reaction mixture was evaporated down, the residue stirred with methanol/diethyl ether and the precipitate formed was suction filtered. Yield: 6.3 g of a compound Z3 (light beige crystals)
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