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[ CAS No. 2876-78-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2876-78-0
Chemical Structure| 2876-78-0
Structure of 2876-78-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2876-78-0 ]

CAS No. :2876-78-0 MDL No. :MFCD00004045
Formula : C13H12O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :YGGXZTQSGNFKPJ-UHFFFAOYSA-N
M.W : 200.23 Pubchem ID :17891
Synonyms :

Calculated chemistry of [ 2876-78-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.15
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 59.81
TPSA : 26.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.41
Log Po/w (XLOGP3) : 2.57
Log Po/w (WLOGP) : 2.56
Log Po/w (MLOGP) : 2.92
Log Po/w (SILICOS-IT) : 3.19
Consensus Log Po/w : 2.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.0
Solubility : 0.202 mg/ml ; 0.00101 mol/l
Class : Soluble
Log S (Ali) : -2.77
Solubility : 0.34 mg/ml ; 0.0017 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.56
Solubility : 0.00553 mg/ml ; 0.0000276 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.42

Safety of [ 2876-78-0 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2876-78-0 ]

* 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 [ 2876-78-0 ]

[ 2876-78-0 ] Synthesis Path-Downstream   1~2

  • 2
  • [ 67-56-1 ]
  • [ 86-86-2 ]
  • [ 2876-78-0 ]
YieldReaction ConditionsOperation in experiment
100% With potassium hydrogensulfate; at 65℃; for 12h; General procedure: A mixture of the amide (1, 1 mmol), alcohol (15 mL), and pulverized potassium bisulfate (1.1 g, 8 mmol) was refluxed for the specified time. The alcohol was removed in vacuo and the residue was triturated with hexanes (or other appropriate solvent such as DCM or ethyl acetate to dissolve the product). Removal of hexanes in vacuo provided the following pure products
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