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[ CAS No. 102-32-9 ] {[proInfo.proName]}

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Chemical Structure| 102-32-9
Chemical Structure| 102-32-9
Structure of 102-32-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 102-32-9 ]

CAS No. :102-32-9 MDL No. :MFCD00004338
Formula : C8H8O4 Boiling Point : -
Linear Structure Formula :- InChI Key :CFFZDZCDUFSOFZ-UHFFFAOYSA-N
M.W : 168.15 Pubchem ID :547
Synonyms :
3,4-Dihydroxyphenylacetic Acid;NSC 73191;DOPAC

Calculated chemistry of [ 102-32-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 42.03
TPSA : 77.76 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) : -6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.8
Log Po/w (XLOGP3) : 0.98
Log Po/w (WLOGP) : 0.72
Log Po/w (MLOGP) : 0.47
Log Po/w (SILICOS-IT) : 0.59
Consensus Log Po/w : 0.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.74
Solubility : 3.07 mg/ml ; 0.0183 mol/l
Class : Very soluble
Log S (Ali) : -2.2
Solubility : 1.06 mg/ml ; 0.00629 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.02
Solubility : 16.1 mg/ml ; 0.0957 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.27

Safety of [ 102-32-9 ]

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 [ 102-32-9 ]

* 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 [ 102-32-9 ]
  • Downstream synthetic route of [ 102-32-9 ]

[ 102-32-9 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 102-32-9 ]
  • [ 7417-21-2 ]
Reference: [1] Phytochemistry (Elsevier), 1987, vol. 26, # 5, p. 1453 - 1458
  • 2
  • [ 103-82-2 ]
  • [ 621-37-4 ]
  • [ 102-32-9 ]
  • [ 451-13-8 ]
Reference: [1] Electrochimica Acta, 2015, vol. 173, p. 370 - 376
  • 3
  • [ 215872-63-2 ]
  • [ 1135-24-6 ]
  • [ 621-54-5 ]
  • [ 1135-23-5 ]
  • [ 331-39-5 ]
  • [ 102-32-9 ]
  • [ 306-08-1 ]
  • [ 1078-61-1 ]
  • [ 1081-71-6 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2009, vol. 57, # 8, p. 3356 - 3362
  • 4
  • [ 215872-63-2 ]
  • [ 1135-24-6 ]
  • [ 621-54-5 ]
  • [ 1135-23-5 ]
  • [ 331-39-5 ]
  • [ 102-32-9 ]
  • [ 306-08-1 ]
  • [ 1078-61-1 ]
  • [ 23028-17-3 ]
  • [ 2475-56-1 ]
  • [ 1081-71-6 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2009, vol. 57, # 8, p. 3356 - 3362
  • 5
  • [ 102-32-9 ]
  • [ 77-78-1 ]
  • [ 15964-79-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 12, p. 2680 - 2684
  • 6
  • [ 102-32-9 ]
  • [ 15964-79-1 ]
Reference: [1] Phytochemistry (Elsevier), 1987, vol. 26, # 5, p. 1453 - 1458
  • 7
  • [ 156-38-7 ]
  • [ 102-32-9 ]
  • [ 10463-20-4 ]
Reference: [1] Tetrahedron Letters, 1999, vol. 40, # 38, p. 6933 - 6937
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