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[ CAS No. 77156-75-3 ] {[proInfo.proName]}

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Chemical Structure| 77156-75-3
Chemical Structure| 77156-75-3
Structure of 77156-75-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 77156-75-3 ]

CAS No. :77156-75-3 MDL No. :MFCD00173390
Formula : C13H13NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :HYUYDOCMASKUMM-UHFFFAOYSA-N
M.W : 231.25 Pubchem ID :707150
Synonyms :

Calculated chemistry of [ 77156-75-3 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.23
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 65.62
TPSA : 59.16 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) : -6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.38
Log Po/w (XLOGP3) : 2.35
Log Po/w (WLOGP) : 2.01
Log Po/w (MLOGP) : 1.26
Log Po/w (SILICOS-IT) : 3.28
Consensus Log Po/w : 2.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.99
Solubility : 0.236 mg/ml ; 0.00102 mol/l
Class : Soluble
Log S (Ali) : -3.23
Solubility : 0.135 mg/ml ; 0.000586 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.48
Solubility : 0.00759 mg/ml ; 0.0000328 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.02

Safety of [ 77156-75-3 ]

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 [ 77156-75-3 ]

* 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.

  • Upstream synthesis route of [ 77156-75-3 ]
  • Downstream synthetic route of [ 77156-75-3 ]

[ 77156-75-3 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 77156-75-3 ]
  • [ 23432-44-2 ]
Reference: [1] Journal of the Chemical Society, 1948, p. 893
  • 2
  • [ 19146-73-7 ]
  • [ 77156-75-3 ]
YieldReaction ConditionsOperation in experiment
76% at 250℃; for 2 h; Microwave irradiation General procedure: A diphenyl ether solution of 2e–k (4 mmol) containingcatalytic 2-chlorobenzoic acid was heated by microwaveirradiation (250 °C) for 1–2 h. After cooling, the reactionmixture was filtered and the precipitate 3e–k was washedwith n-hexane and water.
Reference: [1] Journal of Heterocyclic Chemistry, 2013, vol. 50, # SUPPL.1, p. E1-E8
[2] Nucleosides and Nucleotides, 1996, vol. 15, # 4, p. 889 - 898
[3] Medicinal Chemistry Research, 2016, vol. 25, # 9, p. 1861 - 1876
[4] Journal of Medicinal Chemistry, 2006, vol. 49, # 22, p. 6443 - 6450
[5] RSC Advances, 2014, vol. 4, # 12, p. 6254 - 6260
  • 3
  • [ 87-13-8 ]
  • [ 95-53-4 ]
  • [ 77156-75-3 ]
Reference: [1] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2002, vol. 41, # 3, p. 650 - 652
[2] Journal of Molecular Structure, 2013, vol. 1051, p. 299 - 309
[3] Synthetic Communications, 2015, vol. 45, # 20, p. 2386 - 2393
  • 4
  • [ 87-13-8 ]
  • [ 77156-75-3 ]
Reference: [1] Nucleosides and Nucleotides, 1996, vol. 15, # 4, p. 889 - 898
[2] RSC Advances, 2014, vol. 4, # 12, p. 6254 - 6260
[3] Medicinal Chemistry Research, 2016, vol. 25, # 9, p. 1861 - 1876
  • 5
  • [ 95-53-4 ]
  • [ 77156-75-3 ]
Reference: [1] RSC Advances, 2014, vol. 4, # 12, p. 6254 - 6260
[2] Medicinal Chemistry Research, 2016, vol. 25, # 9, p. 1861 - 1876
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