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[ CAS No. 495-78-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 495-78-3
Chemical Structure| 495-78-3
Structure of 495-78-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 495-78-3 ]

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Product Citations

Product Details of [ 495-78-3 ]

CAS No. :495-78-3 MDL No. :MFCD00014026
Formula : C9H10O3 Boiling Point : -
Linear Structure Formula :- InChI Key :CJBDUOMQLFKVQC-UHFFFAOYSA-N
M.W : 166.17 Pubchem ID :873
Synonyms :
Chemical Name :3-(2-Hydroxyphenyl)propanoic acid

Calculated chemistry of [ 495-78-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 44.82
TPSA : 57.53 ?2

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) : -6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.13
Log Po/w (XLOGP3) : 1.43
Log Po/w (WLOGP) : 1.41
Log Po/w (MLOGP) : 1.37
Log Po/w (SILICOS-IT) : 1.4
Consensus Log Po/w : 1.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.94
Solubility : 1.89 mg/ml ; 0.0114 mol/l
Class : Very soluble
Log S (Ali) : -2.24
Solubility : 0.949 mg/ml ; 0.00571 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.0
Solubility : 1.67 mg/ml ; 0.0101 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.18

Safety of [ 495-78-3 ]

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 [ 495-78-3 ]

* 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 [ 495-78-3 ]

[ 495-78-3 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 614-60-8 ]
  • [ 495-78-3 ]
YieldReaction ConditionsOperation in experiment
96% With hydrogen; potassium hydroxide; In water; at 20℃; under 760.051 Torr; for 1h;Green chemistry; General procedure: 1.0 mmol, 0.148 g), catalyst BPPd(0)Si (5 mol%, 0.0836 g), andKOH (1.0 equiv., 5 mL 0.2 M solution) were added to the reactionflask under hydrogen gas (1 atm). The reaction mixture was stirredat room temperature for 30 min followed by catalyst filtration andwashing with 10 mL of water and ethyl acetate. The pH was adjusted to 2e3 using 1 N HCl. The organic phase was collectedafter solvent extraction from ethyl acetate and dried over MgSO4and in vacuo. The product was purified by silica-gel column chromatographyand analyzed by 1H NMR spectroscopy.
  • 2
  • [ 495-78-3 ]
  • [ 64-17-5 ]
  • [ 20921-04-4 ]
  • 3
  • [ 495-78-3 ]
  • [ 305-80-6 ]
  • 3-[2-hydroxy-5-(4-sulfo-phenylazo)-phenyl]-propionic acid [ No CAS ]
  • 4
  • [ 495-78-3 ]
  • [ 100-34-5 ]
  • [ 78027-95-9 ]
  • 3-(2-hydroxy-3,5-bis-phenylazo-phenyl)-propionic acid [ No CAS ]
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Technical Information

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