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[ CAS No. 608-05-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 608-05-9
Chemical Structure| 608-05-9
Chemical Structure| 608-05-9
Structure of 608-05-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 608-05-9 ]

CAS No. :608-05-9 MDL No. :MFCD00005721
Formula : C9H7NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :VAJCSPZKMVQIAP-UHFFFAOYSA-N
M.W : 161.16 Pubchem ID :11840
Synonyms :

Calculated chemistry of [ 608-05-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.12
TPSA : 46.17 Ų

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) : -6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.03
Log Po/w (XLOGP3) : 1.19
Log Po/w (WLOGP) : 0.56
Log Po/w (MLOGP) : 0.49
Log Po/w (SILICOS-IT) : 1.98
Consensus Log Po/w : 1.05

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.96
Solubility : 1.77 mg/ml ; 0.011 mol/l
Class : Very soluble
Log S (Ali) : -1.76
Solubility : 2.83 mg/ml ; 0.0176 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.15
Solubility : 0.113 mg/ml ; 0.000701 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.5

Safety of [ 608-05-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 608-05-9 ]

* 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 [ 608-05-9 ]
  • Downstream synthetic route of [ 608-05-9 ]

[ 608-05-9 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 608-05-9 ]
  • [ 1201-24-7 ]
Reference: [1] Synthetic Communications, 2005, vol. 35, # 20, p. 2681 - 2684
[2] Chemische Berichte, 1893, vol. 26, p. 218
[3] Patent: WO2004/14864, 2004, A1, . Location in patent: Page 93
[4] Journal of Medicinal Chemistry, 2013, vol. 56, # 15, p. 6259 - 6272
  • 2
  • [ 608-05-9 ]
  • [ 7364-26-3 ]
  • [ 1201-24-7 ]
Reference: [1] Synthetic Communications, 2005, vol. 35, # 20, p. 2681 - 2684
  • 3
  • [ 608-05-9 ]
  • [ 62484-16-6 ]
Reference: [1] Tetrahedron Letters, 2008, vol. 49, # 32, p. 4742 - 4745
  • 4
  • [ 608-05-9 ]
  • [ 2941-78-8 ]
Reference: [1] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 14, p. 447
[2] Archiv der Pharmazie (Weinheim, Germany), 1929, p. 583
[3] Chemische Berichte, 1979, vol. 112, p. 3490 - 3514
[4] Journal of Heterocyclic Chemistry, 2010, vol. 47, # 2, p. 415 - 420
[5] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 14, p. 448
  • 5
  • [ 608-05-9 ]
  • [ 5925-93-9 ]
Reference: [1] European Journal of Medicinal Chemistry, 2013, vol. 64, p. 401 - 409
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