Home Cart 0 Sign in  
X

[ CAS No. 827-55-4 ]

{[proInfo.proName]} ,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 827-55-4
Chemical Structure| 827-55-4
Chemical Structure| 827-55-4
Structure of 827-55-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Bulk Inquiry Add To Cart

Quality Control of [ 827-55-4 ]

Related Doc. of [ 827-55-4 ]

Alternatived Products of [ 827-55-4 ]

Product Details of [ 827-55-4 ]

CAS No. :827-55-4 MDL No. :MFCD11111744
Formula : C12H16 Boiling Point : -
Linear Structure Formula :- InChI Key :DXLNQBADBSYAHT-UHFFFAOYSA-N
M.W :160.26 g/mol Pubchem ID :10702116
Synonyms :

Calculated chemistry of [ 827-55-4 ]

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 : 53.49
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) : -4.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.77
Log Po/w (XLOGP3) : 4.34
Log Po/w (WLOGP) : 3.65
Log Po/w (MLOGP) : 4.65
Log Po/w (SILICOS-IT) : 3.94
Consensus Log Po/w : 3.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.87
Solubility : 0.0215 mg/ml ; 0.000134 mol/l
Class : Soluble
Log S (Ali) : -4.05
Solubility : 0.0141 mg/ml ; 0.0000881 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.93
Solubility : 0.0188 mg/ml ; 0.000117 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.2

Safety of [ 827-55-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 827-55-4 ]

* 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 [ 827-55-4 ]
  • Downstream synthetic route of [ 827-55-4 ]

[ 827-55-4 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 106-43-4 ]
  • [ 827-55-4 ]
Reference: [1] Tetrahedron Letters, 2012, vol. 53, # 19, p. 2388 - 2391
[2] Journal of the American Chemical Society, 2000, vol. 122, # 17, p. 4020 - 4028
[3] Applied Organometallic Chemistry, 2018, vol. 32, # 4,
  • 2
  • [ 137-43-9 ]
  • [ 106-38-7 ]
  • [ 827-55-4 ]
Reference: [1] Organic Letters, 2016, vol. 18, # 16, p. 4012 - 4015
[2] Bulletin de la Societe Chimique de France, 1962, p. 1923 - 1927
  • 3
  • [ 137-43-9 ]
  • [ 4294-57-9 ]
  • [ 827-55-4 ]
Reference: [1] Organometallics, 2010, vol. 29, # 18, p. 4189 - 4192
[2] Dalton Transactions, 2012, vol. 41, # 38, p. 11597 - 11607
[3] Chemical Communications, 2006, # 13, p. 1398 - 1400
[4] Dalton Transactions, 2011, vol. 40, # 35, p. 8935 - 8940
  • 4
  • [ 930-28-9 ]
  • [ 4294-57-9 ]
  • [ 827-55-4 ]
Reference: [1] Organic and Biomolecular Chemistry, 2013, vol. 11, # 46, p. 8135 - 8144
  • 5
  • [ 106-38-7 ]
  • [ 827-55-4 ]
Reference: [1] Journal of Organic Chemistry, 2013, vol. 78, # 15, p. 7436 - 7444
  • 6
  • [ 106-38-7 ]
  • [ 142-29-0 ]
  • [ 827-55-4 ]
Reference: [1] Chemical Communications, 2018, vol. 54, # 45, p. 5752 - 5755
  • 7
  • [ 827-56-5 ]
  • [ 827-55-4 ]
Reference: [1] Journal of the Chemical Society, 1963, p. 373 - 378
[2] Journal of Organic Chemistry, 1965, vol. 30, p. 942 - 943
[3] Journal of Organic Chemistry USSR (English Translation), 1972, vol. 8, p. 809 - 812[4] Zhurnal Organicheskoi Khimii, 1972, vol. 8, # 4, p. 799 - 803
  • 8
  • [ 137-43-9 ]
  • [ 827-55-4 ]
Reference: [1] Organometallics, 2014, vol. 33, # 20, p. 5767 - 5780
  • 9
  • [ 4294-57-9 ]
  • [ 827-55-4 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1972, vol. 8, p. 809 - 812[2] Zhurnal Organicheskoi Khimii, 1972, vol. 8, # 4, p. 799 - 803
[3] Journal of the Chemical Society, 1963, p. 373 - 378
  • 10
  • [ 142-29-0 ]
  • [ 108-88-3 ]
  • [ 827-55-4 ]
  • [ 37438-02-1 ]
  • [ 37438-01-0 ]
Reference: [1] Journal of Organic Chemistry, 1998, vol. 63, # 9, p. 2858 - 2866
  • 11
  • [ 96-41-3 ]
  • [ 108-88-3 ]
  • [ 827-55-4 ]
  • [ 37438-02-1 ]
  • [ 37438-01-0 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1980, vol. 19, # 11, p. 961 - 964
[2] Journal fuer Praktische Chemie (Leipzig), 1988, vol. 330, # 4, p. 671 - 673
[3] Journal fuer Praktische Chemie (Leipzig), 1988, vol. 330, # 4, p. 671 - 673
  • 12
  • [ 142-29-0 ]
  • [ 108-88-3 ]
  • [ 827-55-4 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1962, p. 1923 - 1927
  • 13
  • [ 96-41-3 ]
  • [ 108-88-3 ]
  • [ 827-55-4 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1962, p. 1923 - 1927
  • 14
  • [ 16156-57-3 ]
  • [ 108-88-3 ]
  • [ 827-55-4 ]
  • [ 37438-02-1 ]
  • [ 37438-01-0 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1980, vol. 19, # 11, p. 961 - 964
Historical Records

Related Functional Groups of
[ 827-55-4 ]

Aryls

Chemical Structure| 1520-44-1

[ 1520-44-1 ]

Butane-1,3-diyldibenzene

Similarity: 0.95

Chemical Structure| 4501-39-7

[ 4501-39-7 ]

1-Cyclohexyl-4-ethylbenzene

Similarity: 0.91

Chemical Structure| 827-52-1

[ 827-52-1 ]

Cyclohexylbenzene

Similarity: 0.91

Chemical Structure| 4501-37-5

[ 4501-37-5 ]

1-Cyclohexyl-2-ethylbenzene

Similarity: 0.91

Chemical Structure| 2049-95-8

[ 2049-95-8 ]

tert-Pentylbenzene

Similarity: 0.91