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[ CAS No. 3481-02-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 3481-02-5
Chemical Structure| 3481-02-5
Chemical Structure| 3481-02-5
Structure of 3481-02-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3481-02-5 ]

CAS No. :3481-02-5 MDL No. :MFCD00001294
Formula : C10H10O Boiling Point : -
Linear Structure Formula :- InChI Key :PJRHFTYXYCVOSJ-UHFFFAOYSA-N
M.W : 146.19 Pubchem ID :77029
Synonyms :

Calculated chemistry of [ 3481-02-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.14
TPSA : 17.07 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) : -5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.98
Log Po/w (XLOGP3) : 2.06
Log Po/w (WLOGP) : 2.22
Log Po/w (MLOGP) : 2.01
Log Po/w (SILICOS-IT) : 2.8
Consensus Log Po/w : 2.21

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.32
Solubility : 0.707 mg/ml ; 0.00483 mol/l
Class : Soluble
Log S (Ali) : -2.05
Solubility : 1.31 mg/ml ; 0.00897 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.92
Solubility : 0.175 mg/ml ; 0.00119 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 3481-02-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H317-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3481-02-5 ]

* 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 [ 3481-02-5 ]
  • Downstream synthetic route of [ 3481-02-5 ]

[ 3481-02-5 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 3481-02-5 ]
  • [ 917-54-4 ]
  • [ 5558-04-3 ]
Reference: [1] Chemistry Letters, 1997, # 11, p. 1149 - 1150
[2] Journal of Organic Chemistry, 1976, vol. 41, # 19, p. 3067 - 3076
  • 2
  • [ 3481-02-5 ]
  • [ 557-20-0 ]
  • [ 942-92-7 ]
  • [ 5558-04-3 ]
Reference: [1] Chemistry Letters, 1997, # 11, p. 1149 - 1150
  • 3
  • [ 3481-02-5 ]
  • [ 5558-04-3 ]
Reference: [1] Synthesis, 1996, # 9, p. 1127 - 1130
  • 4
  • [ 917-64-6 ]
  • [ 3481-02-5 ]
  • [ 5558-04-3 ]
Reference: [1] Zhurnal Russkago Fiziko-Khimicheskago Obshchestva, 1911, vol. 43, p. 1164[2] Chem. Zentralbl., 1912, vol. 83, # I, p. 1458
[3] Justus Liebigs Annalen der Chemie, 1968, vol. 713, p. 49 - 64
[4] Recueil des Travaux Chimiques des Pays-Bas, 1976, vol. 95, # 3, p. 57 - 66
[5] Israel Journal of Chemistry, 1963, vol. 1, p. 451 - 459
[6] Journal of the American Chemical Society, 1966, vol. 88, # 8, p. 1742 - 1759
  • 5
  • [ 3481-02-5 ]
  • [ 1009-14-9 ]
  • [ 5558-04-3 ]
Reference: [1] Journal of Organic Chemistry, 1984, vol. 49, # 10, p. 1739 - 1743
  • 6
  • [ 3481-02-5 ]
  • [ 676-58-4 ]
  • [ 5558-04-3 ]
Reference: [1] Journal of Organic Chemistry, 2005, vol. 70, # 17, p. 6820 - 6826
  • 7
  • [ 3481-02-5 ]
  • [ 75-16-1 ]
  • [ 5558-04-3 ]
Reference: [1] Journal of Organometallic Chemistry, 1978, vol. 156, p. 37 - 44
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