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[ CAS No. 80-69-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 80-69-3
Chemical Structure| 80-69-3
Structure of 80-69-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 80-69-3 ]

Related Doc. of [ 80-69-3 ]

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Product Citations

Product Details of [ 80-69-3 ]

CAS No. :80-69-3 MDL No. :MFCD00004237
Formula : C3H4O5 Boiling Point : -
Linear Structure Formula :CH(OH)(COOH)2 InChI Key :ROBFUDYVXSDBQM-UHFFFAOYSA-N
M.W : 120.06 Pubchem ID :45
Synonyms :

Calculated chemistry of [ 80-69-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 21.24
TPSA : 94.83 ?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) : -0.21
Log Po/w (XLOGP3) : -1.07
Log Po/w (WLOGP) : -1.48
Log Po/w (MLOGP) : -1.82
Log Po/w (SILICOS-IT) : -1.47
Consensus Log Po/w : -1.21

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : 0.22
Solubility : 200.0 mg/ml ; 1.67 mol/l
Class : Highly soluble
Log S (Ali) : -0.43
Solubility : 44.4 mg/ml ; 0.37 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 1.95
Solubility : 10700.0 mg/ml ; 88.7 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.31

Safety of [ 80-69-3 ]

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 [ 80-69-3 ]

* 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 [ 80-69-3 ]

[ 80-69-3 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 80-69-3 ]
  • [ 64-17-5 ]
  • [ 13937-08-1 ]
  • 2
  • [ 26787-78-0 ]
  • [ 3973-08-8 ]
  • [ 740742-98-7 ]
  • [ 64-18-6 ]
  • [ 79-14-1 ]
  • [ 110-94-1 ]
  • [ 124-04-9 ]
  • [ 80-69-3 ]
  • [ 473-81-4 ]
  • [ 471-47-6 ]
  • [ 110-15-6 ]
  • [ 1378848-02-2 ]
  • [ 15573-67-8 ]
  • C9H10N2O4 [ No CAS ]
  • C9H12N2O5S [ No CAS ]
  • C8H10N2O6S [ No CAS ]
  • C9H14N2O7S [ No CAS ]
  • C9H12N2O6S [ No CAS ]
  • C8H10N2O4S [ No CAS ]
  • C10H12N2O7S [ No CAS ]
  • C15H21N3O4S [ No CAS ]
  • C15H18N2O4S [ No CAS ]
  • C14H21N3O3S [ No CAS ]
  • C8H12N2O4S [ No CAS ]
  • C8H10N2O5S [ No CAS ]
  • C6H10O7S [ No CAS ]
  • C6H7NO4S [ No CAS ]
  • C6H11NO3S [ No CAS ]
  • C6H9NO3S [ No CAS ]
  • [ 144-62-7 ]
  • [ 64-19-7 ]
  • [ 802294-64-0 ]
  • [ 127-17-3 ]
  • [ 87-69-4 ]
  • [ 551-16-6 ]
  • [ 65-85-0 ]
  • [ 298-12-4 ]
  • 2-hydroxy-3-(4-hydroxyphenyl)pyrazine [ No CAS ]
  • [ 6915-18-0 ]
  • [ 107-92-6 ]
  • [ 57457-65-5 ]
  • [ 99-96-7 ]
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