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[ CAS No. 104-54-1 ] {[proInfo.proName]}

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Chemical Structure| 104-54-1
Chemical Structure| 104-54-1
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Product Details of [ 104-54-1 ]

CAS No. :104-54-1 MDL No. :MFCD00002921
Formula : C9H10O Boiling Point : -
Linear Structure Formula :- InChI Key :OOCCDEMITAIZTP-QPJJXVBHSA-N
M.W : 134.18 Pubchem ID :5315892
Synonyms :
Chemical Name :3-Phenylprop-2-en-1-ol

Calculated chemistry of [ 104-54-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.5
TPSA : 20.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.98
Log Po/w (XLOGP3) : 1.95
Log Po/w (WLOGP) : 1.58
Log Po/w (MLOGP) : 2.1
Log Po/w (SILICOS-IT) : 2.17
Consensus Log Po/w : 1.96

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.21
Solubility : 0.823 mg/ml ; 0.00613 mol/l
Class : Soluble
Log S (Ali) : -2.0
Solubility : 1.34 mg/ml ; 0.01 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.28
Solubility : 0.699 mg/ml ; 0.00521 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.5

Safety of [ 104-54-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H317-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 104-54-1 ]

* 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 [ 104-54-1 ]
  • Downstream synthetic route of [ 104-54-1 ]

[ 104-54-1 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 107-31-3 ]
  • [ 104-54-1 ]
  • [ 104-65-4 ]
YieldReaction ConditionsOperation in experiment
85% With potassium hexamethylsilazane; 1,3-bis(mesityl)imidazolium chloride In toluene at 45℃; for 16 h; Inert atmosphere; Molecular sieve; Sealed tube General procedure: To a flame-dried flask containing a stirrer bar and activated 5 Å molecular sieves was added IMes·HCl (A1·HCl, 6.8 mg, 0.02 mmol) and toluene (2 mL) under an inert atmosphere. To this stirred suspension 0.5 M KHMDS in toluene (0.04 mL) was added and the mixture stirred for 15 min. An appropriate alcohol (1 mmol) and methyl formate (600mg, 10 mmol) were then added as a solution in toluene (2 mL) and the flask sealed and heated to 45 °C for 16 h. The crude mixture was loaded directly on to a chromatography column (silica gel) to give the formates.
Reference: [1] Synthesis (Germany), 2017, vol. 49, # 15, p. 3505 - 3510
  • 2
  • [ 104-54-1 ]
  • [ 109-94-4 ]
  • [ 104-65-4 ]
Reference: [1] Tetrahedron, 2001, vol. 57, # 39, p. 8333 - 8337
[2] New Journal of Chemistry, 2017, vol. 41, # 12, p. 5075 - 5081
[3] Bulletin of the Korean Chemical Society, 2011, vol. 32, # 4, p. 1399 - 1402
[4] Bulletin of the Chemical Society of Japan, 1999, vol. 72, # 3, p. 455 - 458
  • 3
  • [ 124-38-9 ]
  • [ 104-54-1 ]
  • [ 104-65-4 ]
Reference: [1] European Journal of Organic Chemistry, 2018, vol. 2018, # 14, p. 1739 - 1743
  • 4
  • [ 104-55-2 ]
  • [ 104-53-0 ]
  • [ 122-97-4 ]
  • [ 104-65-4 ]
  • [ 104-54-1 ]
  • [ 33795-14-1 ]
  • [ 103-41-3 ]
  • [ 621-82-9 ]
  • [ 54518-01-3 ]
Reference: [1] Journal of Chemistry, 2018, vol. 2018,
  • 5
  • [ 104-54-1 ]
  • [ 75-87-6 ]
  • [ 104-65-4 ]
Reference: [1] Tetrahedron, 2002, vol. 58, # 15, p. 2997 - 3001
  • 6
  • [ 64-18-6 ]
  • [ 104-54-1 ]
  • [ 104-65-4 ]
Reference: [1] Phosphorus, Sulfur and Silicon and the Related Elements, 2003, vol. 178, # 7, p. 1617 - 1621
[2] Chinese Journal of Catalysis, 2011, vol. 32, # 1, p. 60 - 64
  • 7
  • [ 104-54-1 ]
  • [ 2258-42-6 ]
  • [ 104-65-4 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 18, p. 5139 - 5142[2] Angew. Chem., 2018, vol. 130, # 18, p. 5233 - 5236,4
  • 8
  • [ 104-55-2 ]
  • [ 67-63-0 ]
  • [ 104-53-0 ]
  • [ 104-65-4 ]
  • [ 104-54-1 ]
  • [ 33795-14-1 ]
  • [ 103-41-3 ]
  • [ 621-82-9 ]
  • [ 54518-01-3 ]
Reference: [1] ChemCatChem, 2014, vol. 6, # 11, p. 3246 - 3253
  • 9
  • [ 104-55-2 ]
  • [ 67-63-0 ]
  • [ 104-53-0 ]
  • [ 122-97-4 ]
  • [ 104-65-4 ]
  • [ 104-54-1 ]
  • [ 33795-14-1 ]
  • [ 103-41-3 ]
  • [ 621-82-9 ]
  • [ 54518-01-3 ]
Reference: [1] ChemCatChem, 2014, vol. 6, # 11, p. 3246 - 3253
  • 10
  • [ 104-54-1 ]
  • [ 219500-45-5 ]
Reference: [1] Journal of the American Chemical Society, 2017, vol. 139, # 38, p. 13562 - 13569
  • 11
  • [ 75-11-6 ]
  • [ 104-54-1 ]
  • [ 61826-40-2 ]
Reference: [1] Organic Letters, 2015, vol. 17, # 20, p. 4944 - 4947
[2] Angewandte Chemie - International Edition, 2016, vol. 55, # 23, p. 6780 - 6783[3] Angew. Chem., 2016, vol. 128, # 23, p. 6892 - 6895,4
[4] Advanced Synthesis and Catalysis, 2017, vol. 359, # 7, p. 1170 - 1176
  • 12
  • [ 104-54-1 ]
  • [ 61826-40-2 ]
  • [ 104-55-2 ]
Reference: [1] Applied Catalysis A: General, 2011, vol. 394, # 1-2, p. 79 - 85
  • 13
  • [ 104-54-1 ]
  • [ 14399-53-2 ]
  • [ 61826-40-2 ]
Reference: [1] Organic and Biomolecular Chemistry, 2013, vol. 11, # 34, p. 5588 - 5591
  • 14
  • [ 64-17-5 ]
  • [ 104-55-2 ]
  • [ 104-53-0 ]
  • [ 122-97-4 ]
  • [ 104-54-1 ]
  • [ 7148-78-9 ]
Reference: [1] Dalton Transactions, 2008, # 19, p. 2542 - 2548
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