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

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3d Animation Molecule Structure of 2876-78-0
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 : -
Linear Structure Formula :- InChI Key :YGGXZTQSGNFKPJ-UHFFFAOYSA-N
M.W : 200.23 Pubchem ID :17891
Synonyms :

Calculated chemistry of [ 2876-78-0 ]

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:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
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.

  • Upstream synthesis route of [ 2876-78-0 ]
  • Downstream synthetic route of [ 2876-78-0 ]

[ 2876-78-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 2876-78-0 ]
  • [ 34800-90-3 ]
Reference: [1] Journal of the American Pharmaceutical Association (1912-1977), 1953, vol. 42, p. 402,405
[2] Zeitschrift fuer Chemie (Stuttgart, Germany), 1989, vol. 29, # 8, p. 283 - 284
[3] Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 12, p. 3755 - 3759
[4] RSC Advances, 2016, vol. 6, # 76, p. 72177 - 72184
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