Home Cart 0 Sign in  
X

[ CAS No. 54458-61-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 54458-61-6
Chemical Structure| 54458-61-6
Chemical Structure| 54458-61-6
Structure of 54458-61-6 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 54458-61-6 ]

Related Doc. of [ 54458-61-6 ]

Alternatived Products of [ 54458-61-6 ]

Product Details of [ 54458-61-6 ]

CAS No. :54458-61-6 MDL No. :MFCD00010248
Formula : C9H14O Boiling Point : -
Linear Structure Formula :- InChI Key :ARUAYSANQMCCEN-UHFFFAOYSA-N
M.W : 138.21 Pubchem ID :41092
Synonyms :

Calculated chemistry of [ 54458-61-6 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.99
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) : -5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.2
Log Po/w (XLOGP3) : 1.73
Log Po/w (WLOGP) : 2.18
Log Po/w (MLOGP) : 1.89
Log Po/w (SILICOS-IT) : 2.33
Consensus Log Po/w : 2.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.79
Solubility : 2.26 mg/ml ; 0.0163 mol/l
Class : Very soluble
Log S (Ali) : -1.7
Solubility : 2.73 mg/ml ; 0.0197 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.19
Solubility : 0.901 mg/ml ; 0.00652 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.58

Safety of [ 54458-61-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H227-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 54458-61-6 ]

* 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 [ 54458-61-6 ]
  • Downstream synthetic route of [ 54458-61-6 ]

[ 54458-61-6 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 54458-61-6 ]
  • [ 4249-10-9 ]
Reference: [1] New Journal of Chemistry, 2006, vol. 30, # 1, p. 77 - 92
[2] Canadian Journal of Chemistry, 2001, vol. 79, # 5-6, p. 731 - 741
[3] Canadian Journal of Chemistry, 1991, vol. 69, # 4, p. 661 - 672
[4] Patent: WO2008/120175, 2008, A1, . Location in patent: Page/Page column 13
  • 2
  • [ 54458-60-5 ]
  • [ 54458-61-6 ]
Reference: [1] New Journal of Chemistry, 2006, vol. 30, # 1, p. 77 - 92
[2] Helvetica Chimica Acta, 1974, vol. 57, p. 2106 - 2111
  • 3
  • [ 75-07-0 ]
  • [ 96-22-0 ]
  • [ 54458-61-6 ]
Reference: [1] Journal of Organic Chemistry, 1993, vol. 58, # 16, p. 4497 - 4499
  • 4
  • [ 54458-60-5 ]
  • [ 52883-78-0 ]
  • [ 54458-61-6 ]
Reference: [1] Journal of Organometallic Chemistry, 1983, vol. 243, # 1, p. 119 - 121
  • 5
  • [ 497-03-0 ]
  • [ 54458-61-6 ]
Reference: [1] Journal of Organic Chemistry, 1960, vol. 25, p. 1838
  • 6
  • [ 61005-41-2 ]
  • [ 54458-61-6 ]
Reference: [1] Journal of Organic Chemistry, 1960, vol. 25, p. 1838
  • 7
  • [ 68330-43-8 ]
  • [ 10599-62-9 ]
  • [ 4501-58-0 ]
  • [ 464-49-3 ]
  • [ 4634-87-1 ]
  • [ 54458-61-6 ]
  • [ 10334-26-6 ]
  • [ 3404-56-6 ]
  • [ 13898-78-7 ]
Reference: [1] Journal of Photochemistry and Photobiology A: Chemistry, 2014, vol. 286, p. 1 - 9
  • 8
  • [ 68330-43-8 ]
  • [ 10599-62-9 ]
  • [ 4501-58-0 ]
  • [ 464-49-3 ]
  • [ 4634-87-1 ]
  • [ 54458-61-6 ]
  • [ 10334-26-6 ]
  • [ 91055-80-0 ]
  • [ 3404-56-6 ]
  • [ 13898-78-7 ]
Reference: [1] Journal of Photochemistry and Photobiology A: Chemistry, 2014, vol. 286, p. 1 - 9
  • 9
  • [ 52883-78-0 ]
  • [ 54458-61-6 ]
Reference: [1] New Journal of Chemistry, 2006, vol. 30, # 1, p. 77 - 92
  • 10
  • [ 60973-24-2 ]
  • [ 54458-61-6 ]
Reference: [1] Journal of Organic Chemistry, 1960, vol. 25, p. 1838
Same Skeleton Products
Historical Records