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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 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 :
3-(2-Hydroxyphenyl)propionic acid;Melilotate;2-hydroxybenzenepropanoic acid

Calculated chemistry of [ 495-78-3 ]

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 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) : -6.3 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.

  • Upstream synthesis route of [ 495-78-3 ]
  • Downstream synthetic route of [ 495-78-3 ]

[ 495-78-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 119-84-6 ]
  • [ 1076-38-6 ]
  • [ 2669-94-5 ]
  • [ 495-78-3 ]
  • [ 1318928-52-7 ]
  • [ 1481-92-1 ]
  • [ 20349-89-7 ]
Reference: [1] Arkivoc, 2011, vol. 2011, # 7, p. 170 - 181
  • 2
  • [ 495-78-3 ]
  • [ 20921-00-0 ]
Reference: [1] Monatshefte fuer Chemie, 1913, vol. 34, p. 1660
[2] Monatshefte fuer Chemie, 1913, vol. 34, p. 1660
[3] Justus Liebigs Annalen der Chemie, 1884, vol. 226, p. 359
[4] Monatshefte fuer Chemie, 1913, vol. 34, p. 1660
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