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[ CAS No. 644-08-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 644-08-6
Chemical Structure| 644-08-6
Structure of 644-08-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 644-08-6 ]

CAS No. :644-08-6 MDL No. :MFCD00008544
Formula : C13H12 Boiling Point : -
Linear Structure Formula :- InChI Key :ZZLCFHIKESPLTH-UHFFFAOYSA-N
M.W : 168.23 Pubchem ID :12566
Synonyms :
4-Phenyltoluene

Calculated chemistry of [ 644-08-6 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.84
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.51
Log Po/w (XLOGP3) : 4.63
Log Po/w (WLOGP) : 3.66
Log Po/w (MLOGP) : 5.06
Log Po/w (SILICOS-IT) : 4.08
Consensus Log Po/w : 3.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.42
Solubility : 0.00644 mg/ml ; 0.0000383 mol/l
Class : Moderately soluble
Log S (Ali) : -4.36
Solubility : 0.00742 mg/ml ; 0.0000441 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.29
Solubility : 0.000855 mg/ml ; 0.00000508 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.21

Safety of [ 644-08-6 ]

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 [ 644-08-6 ]

* 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 [ 644-08-6 ]
  • Downstream synthetic route of [ 644-08-6 ]

[ 644-08-6 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 644-08-6 ]
  • [ 2567-29-5 ]
Reference: [1] Molecular Crystals and Liquid Crystals Science and Technology, Section A: Molecular Crystals and Liquid Crystals, 1994, vol. 241, p. 159 - 166
[2] Synlett, 2013, vol. 24, # 12, p. 1549 - 1554
[3] Journal of the American Chemical Society, 1955, vol. 77, p. 5354,5356[4] Chemische Berichte, 1956, vol. 89, p. 925,929
[5] Phosphorus, Sulfur and Silicon and the Related Elements, 1990, vol. 53, # 1-4, p. 43 - 67
[6] Bioorganic and Medicinal Chemistry Letters, 1997, vol. 7, # 21, p. 2735 - 2740
[7] European Journal of Organic Chemistry, 2009, # 36, p. 6328 - 6335
[8] Journal of Medicinal Chemistry, 2012, vol. 55, # 9, p. 4407 - 4424
[9] European Journal of Medicinal Chemistry, 2013, vol. 61, p. 26 - 40
[10] Organic Letters, 2013, vol. 15, # 16, p. 4194 - 4197
[11] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 23, p. 6492 - 6499
[12] European Journal of Organic Chemistry, 2014, vol. 2014, # 16, p. 3402 - 3410
  • 2
  • [ 644-08-6 ]
  • [ 2567-29-5 ]
  • [ 202264-90-2 ]
Reference: [1] Angewandte Chemie, 1980, vol. 92, # 6, p. 471 - 472
[2] Patent: US6235778, 2001, B1,
[3] Chemistry - A European Journal, 2014, vol. 20, # 40, p. 12750 - 12753
  • 3
  • [ 644-08-6 ]
  • [ 2567-29-5 ]
Reference: [1] Journal of the Indian Chemical Society, 1930, vol. 7, p. 95,109
  • 4
  • [ 644-08-6 ]
  • [ 7726-95-6 ]
  • [ 2567-29-5 ]
Reference: [1] Journal of the Indian Chemical Society, 1930, vol. 7, p. 95,109
  • 5
  • [ 644-08-6 ]
  • [ 13026-23-8 ]
Reference: [1] Chemische Berichte, 1935, vol. 68, p. 453
[2] Journal of the Chemical Society, 1931, p. 2476,2477
[3] Journal of the Chemical Society, 1931, p. 2476,2477
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