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[ CAS No. 1078-61-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1078-61-1
Chemical Structure| 1078-61-1
Chemical Structure| 1078-61-1
Structure of 1078-61-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1078-61-1 ]

CAS No. :1078-61-1 MDL No. :MFCD00002776
Formula : C9H10O4 Boiling Point : -
Linear Structure Formula :- InChI Key :DZAUWHJDUNRCTF-UHFFFAOYSA-N
M.W : 182.17 Pubchem ID :348154
Synonyms :
3,4-Dihydroxy-benzenepropanoic acid;3,4-Dihydroxyhydrocinnamic Acid;3,4-Dihydroxyhydrocinnamic Acid, Dihydrocaffeic acid
Chemical Name :3-(3,4-Dihydroxyphenyl)propionic acid

Calculated chemistry of [ 1078-61-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 46.84
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) : -7.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.86
Log Po/w (XLOGP3) : -0.54
Log Po/w (WLOGP) : 1.11
Log Po/w (MLOGP) : 0.79
Log Po/w (SILICOS-IT) : 0.93
Consensus Log Po/w : 0.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.77
Solubility : 30.7 mg/ml ; 0.169 mol/l
Class : Very soluble
Log S (Ali) : -0.62
Solubility : 43.3 mg/ml ; 0.238 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.43
Solubility : 6.77 mg/ml ; 0.0372 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.2

Safety of [ 1078-61-1 ]

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 [ 1078-61-1 ]

* 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 [ 1078-61-1 ]
  • Downstream synthetic route of [ 1078-61-1 ]

[ 1078-61-1 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 1078-61-1 ]
  • [ 124702-80-3 ]
Reference: [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 6, p. 1896 - 1907
  • 2
  • [ 63-68-3 ]
  • [ 1078-61-1 ]
  • [ 1135-23-5 ]
  • [ 1135-15-5 ]
Reference: [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 14, p. 4037 - 4041[2] Angew. Chem., 2017, vol. 129, # 14, p. 4095 - 4099,5
  • 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
  • [ 1078-61-1 ]
  • [ 14031-35-7 ]
  • [ 1135-23-5 ]
Reference: [1] Toxicology Letters, 2002, vol. 133, # 2-3, p. 141 - 151
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