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[ CAS No. 51673-84-8 ] {[proInfo.proName]}

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Chemical Structure| 51673-84-8
Chemical Structure| 51673-84-8
Structure of 51673-84-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 51673-84-8 ]

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Product Details of [ 51673-84-8 ]

CAS No. :51673-84-8 MDL No. :MFCD00134410
Formula : C4H8O3 Boiling Point : -
Linear Structure Formula :CHOCH(OCH3)2 InChI Key :OGFKTAMJLKHRAZ-UHFFFAOYSA-N
M.W : 104.10 Pubchem ID :162650
Synonyms :

Calculated chemistry of [ 51673-84-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 23.71
TPSA : 35.53 ?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) : -7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.32
Log Po/w (XLOGP3) : -0.41
Log Po/w (WLOGP) : -0.2
Log Po/w (MLOGP) : -0.8
Log Po/w (SILICOS-IT) : -0.04
Consensus Log Po/w : -0.02

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.03
Solubility : 97.3 mg/ml ; 0.935 mol/l
Class : Very soluble
Log S (Ali) : 0.13
Solubility : 140.0 mg/ml ; 1.34 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.06
Solubility : 90.7 mg/ml ; 0.871 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.48

Safety of [ 51673-84-8 ]

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 [ 51673-84-8 ]

* 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 [ 51673-84-8 ]

[ 51673-84-8 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 51673-84-8 ]
  • [ 17429-02-6 ]
  • [ 18441-43-5 ]
YieldReaction ConditionsOperation in experiment
71% General procedure: To a solution of compound 8 (150 mg, 1.17 mmol) in dry CH2Cl2 (10 ml) at -35 C were added a solution of TiCl4 (0.19 ml, 1.75 mmol) and tributylamine (0.83 ml, 3.5 mmol) in CH2Cl2 (2 ml each). After stirring the resulting solution for 30 minutes at same temperature, 1 ml solution of 2,2-dimethoxy acetaldehye (5.85 mmol) in CH2Cl2 (extracted from 60% aqueous solution) was added and the reaction mixture was allowed to attain room temperature. Once the reaction was complete (confirmed by TLC), water (15 ml) was added to quench the reaction. Workup was done with CH2Cl2 (3 x 15 ml) and after washing the organic portion with brine (25 ml), it was dried over sodium sulphate (2 g). Solvent was removed under reduced pressure and the resulting crude reaction mixture was subjected to column chromatography with ethyl acetate/hexane (3:97). The product was obtained as a colorless liquid in 67% yield (104 mg).
  • 2
  • [ 21109-25-1 ]
  • [ 51673-84-8 ]
  • [ 59795-89-0 ]
  • [ 65-85-0 ]
  • C29H31N3O4 [ No CAS ]
  • 3
  • [ 21109-25-1 ]
  • [ 931-53-3 ]
  • [ 51673-84-8 ]
  • [ 65-85-0 ]
  • C27H33N3O4 [ No CAS ]
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