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Chemistry
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Aryls
(1R,4S,4aR,9aS)-rel-4a-Methyl-1,4,4a,9a-tetrahydro-1,4-methanoanthracene-9,10-dione
Chemistry
Organic Building Blocks
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Ketones Alkenes Benzene Compounds

[ CAS No. 97804-50-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 97804-50-7
Chemical Structure| 97804-50-7
Structure of 97804-50-7 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 97804-50-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 97804-50-7 ]

SDS Specification
Alternatived Products of [ 97804-50-7 ]

Product Details of [ 97804-50-7 ]

CAS No. :97804-50-7 MDL No. :MFCD29044886
Formula : C16H14O2 Boiling Point : -
Linear Structure Formula :- InChI Key :NELNWZJOZOSDFH-YBFQDZRDSA-N
M.W : 238.28 Pubchem ID :10988325
Synonyms :

Calculated chemistry of [ 97804-50-7 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.38
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 68.6
TPSA : 34.14 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.28
Log Po/w (XLOGP3) : 2.6
Log Po/w (WLOGP) : 2.89
Log Po/w (MLOGP) : 2.53
Log Po/w (SILICOS-IT) : 3.13
Consensus Log Po/w : 2.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.2
Solubility : 0.15 mg/ml ; 0.000628 mol/l
Class : Soluble
Log S (Ali) : -2.97
Solubility : 0.258 mg/ml ; 0.00108 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.89
Solubility : 0.0308 mg/ml ; 0.000129 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.74

Safety of [ 97804-50-7 ]

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 [ 97804-50-7 ]

* 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 [ 97804-50-7 ]
  • Downstream synthetic route of [ 97804-50-7 ]

[ 97804-50-7 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 58-27-5 ]
  • [ 542-92-7 ]
  • [ 97804-50-7 ]
Reference： [1] Synthetic Communications, 2003, vol. 33, # 5, p. 763 - 772
[2] Synthetic Communications, 1988, vol. 18, # 6, p. 567 - 574
[3] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1996, vol. 35, # 4, p. 303 - 311
[4] Tetrahedron, 1992, vol. 48, # 9, p. 1667 - 1674
[5] Patent: US2018/92863, 2018, A1, . Location in patent: Paragraph 0122
  • 2
  • [ 1130728-52-7 ]
  • [ 542-92-7 ]
  • [ 97804-50-7 ]
Reference： [1] Angewandte Chemie - International Edition, 2009, vol. 48, # 2, p. 370 - 374
[2] Chemistry - A European Journal, 2010, vol. 16, # 12, p. 3707 - 3719
  • 3
  • [ 58-27-5 ]
  • [ 542-92-7 ]
  • [ 97804-50-7 ]
Reference： [1] Angewandte Chemie, 1995, vol. 107, # 19, p. 2333 - 2336

Tags: 97804-50-7 synthesis path| 97804-50-7 SDS| 97804-50-7 COA| 97804-50-7 purity| 97804-50-7 application| 97804-50-7 NMR| 97804-50-7 COA| 97804-50-7 structure

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