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[ CAS No. 16205-98-4 ] {[proInfo.proName]}

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Chemical Structure| 16205-98-4
Chemical Structure| 16205-98-4
Structure of 16205-98-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 16205-98-4 ]

CAS No. :16205-98-4 MDL No. :MFCD01320172
Formula : C7H10O3 Boiling Point : -
Linear Structure Formula :- InChI Key :WATQNARHYZXAGY-UHFFFAOYSA-N
M.W : 142.15 Pubchem ID :2760252
Synonyms :

Calculated chemistry of [ 16205-98-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.71
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 35.62
TPSA : 54.37 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.91
Log Po/w (XLOGP3) : -0.07
Log Po/w (WLOGP) : 0.83
Log Po/w (MLOGP) : 0.25
Log Po/w (SILICOS-IT) : 1.01
Consensus Log Po/w : 0.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.61
Solubility : 34.8 mg/ml ; 0.245 mol/l
Class : Very soluble
Log S (Ali) : -0.62
Solubility : 34.1 mg/ml ; 0.24 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.55
Solubility : 39.7 mg/ml ; 0.279 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.06

Safety of [ 16205-98-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 16205-98-4 ]

* 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 [ 16205-98-4 ]

[ 16205-98-4 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 17983-30-1 ]
  • [ 16205-98-4 ]
  • 2
  • [ 606488-94-2 ]
  • [ 16205-98-4 ]
YieldReaction ConditionsOperation in experiment
8.7 g With chromium(VI) oxide; sulfuric acid; In water; acetone; at 0 - 20℃; for 2.5h; The Jones oxidation reagent was prepared from sulfuric acid (30 mL), Cr03 (8.1 g) and H20 (30 mL) in an ice/water bath. A solution of 3-hydroxycyclohexane-l-carboxylic acid (11 g, 76.3 mmol, 1.00 equiv) in acetone (150mL) was added slowly the prepared Jones reagent at 0 C in 30 min. After addition, the resulting solution was stirred for 2 h at room temperature and the solids were filtered out. The resulting solution was extracted with DCM (3 xlOO mL). The combined organic layers were washed with brine and dried over sodium sulfate and concentrated under vacuum to give the desired 3-oxocyclohexane-l-carboxylic acid (8.7 g, crude) as a yellow oil.
With Jones reagent; In acetone; at 0 - 20℃; for 2.5h; [00355] Synthesis of compound 30.3. The Jones oxidation reagent was prepared from sulfuric acid (30 mL), Cr03 (8.1 g) and H20 (30 mL) in an ice/water bath. To a solution of 30.2 (11 g, 76.3 mmol, 1.00 equiv) in acetone (150mL) was added slowly the prepared Jones reagent at 0 C in 30 min. After addition, the resulting solution was stirred for 2 h at room temperature and the solids were filtered out. The resulting solution was extracted with DCM (3 xlOO mL). The combined organic layers were washed with brine and dried over sodium sulfate and concentrated under vacuum to give the desired 30.3 (8.7 g, crude) as a yellow oil.
  • 3
  • [ 17983-30-1 ]
  • [ 16205-98-4 ]
  • [ 90865-32-0 ]
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