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[ CAS No. 18299-15-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 18299-15-5
Chemical Structure| 18299-15-5
Chemical Structure| 18299-15-5
Structure of 18299-15-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 18299-15-5 ]

CAS No. :18299-15-5 MDL No. :MFCD00238619
Formula : C8H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :HSKGHUJMBLYPDO-UHFFFAOYSA-N
M.W : 138.16 Pubchem ID :14251856
Synonyms :

Calculated chemistry of [ 18299-15-5 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 39.56
TPSA : 40.46 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 : Yes
Log Kp (skin permeation) : -6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.71
Log Po/w (XLOGP3) : 1.05
Log Po/w (WLOGP) : 1.04
Log Po/w (MLOGP) : 1.21
Log Po/w (SILICOS-IT) : 1.65
Consensus Log Po/w : 1.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.74
Solubility : 2.54 mg/ml ; 0.0184 mol/l
Class : Very soluble
Log S (Ali) : -1.49
Solubility : 4.47 mg/ml ; 0.0323 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.01
Solubility : 1.35 mg/ml ; 0.00977 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 18299-15-5 ]

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

Application In Synthesis of [ 18299-15-5 ]

* 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 [ 18299-15-5 ]
  • Downstream synthetic route of [ 18299-15-5 ]

[ 18299-15-5 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 15174-69-3 ]
  • [ 18299-15-5 ]
Reference: [1] Patent: WO2004/762, 2003, A2, . Location in patent: Page 23
  • 2
  • [ 50-00-0 ]
  • [ 95-48-7 ]
  • [ 18299-15-5 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1940, vol. <2> 155, p. 317,327, 328
[2] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 4, p. 96
[3] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 4, p. 95
  • 3
  • [ 56-23-5 ]
  • [ 50-00-0 ]
  • [ 7732-18-5 ]
  • [ 95-48-7 ]
  • [ 22470-99-1 ]
  • [ 18299-15-5 ]
  • [ 7451-94-7 ]
  • [ 6641-13-0 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1940, vol. <2> 155, p. 317,327, 328
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