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[ CAS No. 7397-06-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 7397-06-0
Chemical Structure| 7397-06-0
Chemical Structure| 7397-06-0
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Product Details of [ 7397-06-0 ]

CAS No. :7397-06-0 MDL No. :MFCD00038277
Formula : C12H18 Boiling Point : -
Linear Structure Formula :- InChI Key :QRPPSTNABSMSCS-UHFFFAOYSA-N
M.W : 162.27 Pubchem ID :81881
Synonyms :

Calculated chemistry of [ 7397-06-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.64
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.84
Log Po/w (XLOGP3) : 4.94
Log Po/w (WLOGP) : 3.6
Log Po/w (MLOGP) : 5.05
Log Po/w (SILICOS-IT) : 3.98
Consensus Log Po/w : 4.08

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.26
Solubility : 0.00887 mg/ml ; 0.0000547 mol/l
Class : Moderately soluble
Log S (Ali) : -4.68
Solubility : 0.00341 mg/ml ; 0.000021 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.37
Solubility : 0.00691 mg/ml ; 0.0000426 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.0

Safety of [ 7397-06-0 ]

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 [ 7397-06-0 ]

* 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 [ 7397-06-0 ]
  • Downstream synthetic route of [ 7397-06-0 ]

[ 7397-06-0 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 7397-06-0 ]
  • [ 32703-79-0 ]
Reference: [1] Russian Journal of Organic Chemistry, 1994, vol. 30, # 5.2, p. 818 - 821[2] Zhurnal Organicheskoi Khimii, 1994, vol. 30, # 5, p. 770 - 773
[3] Chemische Berichte, 1982, vol. 115, # 8, p. 2836 - 2853
  • 2
  • [ 7397-06-0 ]
  • [ 766-39-2 ]
  • [ 32703-79-0 ]
  • [ 74186-27-9 ]
  • [ 95-47-6 ]
Reference: [1] J. Appl. Chem. USSR (Engl. Transl.), 1980, vol. 53, # 2, p. 353 - 355[2] Zhurnal Prikladnoi Khimii (Sankt-Peterburg, Russian Federation), 1980, vol. 53, # 2, p. 418 - 420
  • 3
  • [ 7397-06-0 ]
  • [ 32703-79-0 ]
Reference: [1] Journal of the Chemical Society, 1952, p. 680,683
  • 4
  • [ 7397-06-0 ]
  • [ 32703-82-5 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1971, vol. 7, p. 364 - 366[2] Zhurnal Organicheskoi Khimii, 1971, vol. 7, # 2, p. 369 - 371
[3] Journal of the Chemical Society. Perkin Transactions 1, 2002, vol. 2, # 1, p. 91 - 96
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