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

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1078-61-1
Chemical Structure| 1078-61-1
Structure of 1078-61-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1078-61-1 ]

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Product Details of [ 1078-61-1 ]

CAS No. :1078-61-1 MDL No. :MFCD00002776
Formula : C9H10O4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :DZAUWHJDUNRCTF-UHFFFAOYSA-N
M.W : 182.17 Pubchem ID :348154
Synonyms :
3,4-Dihydroxy-benzenepropanoic 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 ?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) : -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:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
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.

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

[ 1078-61-1 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1078-61-1 ]
  • [ 2886-33-1 ]
  • (S)-2-[3-(3,4-Dihydroxy-phenyl)-propionylamino]-succinic acid dibenzyl ester [ No CAS ]
  • 2
  • [ 18979-61-8 ]
  • [ 1078-61-1 ]
  • [ 1020396-02-4 ]
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