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[ CAS No. 6966-10-5 ] {[proInfo.proName]}

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Chemical Structure| 6966-10-5
Chemical Structure| 6966-10-5
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Product Details of [ 6966-10-5 ]

CAS No. :6966-10-5 MDL No. :MFCD00004647
Formula : C9H12O Boiling Point : -
Linear Structure Formula :- InChI Key :OKGZCXPDJKKZAP-UHFFFAOYSA-N
M.W : 136.19 Pubchem ID :23407
Synonyms :

Calculated chemistry of [ 6966-10-5 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
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) : -5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.13
Log Po/w (XLOGP3) : 2.38
Log Po/w (WLOGP) : 1.64
Log Po/w (MLOGP) : 2.19
Log Po/w (SILICOS-IT) : 2.61
Consensus Log Po/w : 2.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.56
Solubility : 0.374 mg/ml ; 0.00274 mol/l
Class : Soluble
Log S (Ali) : -2.45
Solubility : 0.488 mg/ml ; 0.00358 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.97
Solubility : 0.146 mg/ml ; 0.00107 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 6966-10-5 ]

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 [ 6966-10-5 ]

* 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 [ 6966-10-5 ]
  • Downstream synthetic route of [ 6966-10-5 ]

[ 6966-10-5 ] Synthesis Path-Upstream   1~19

  • 1
  • [ 6966-10-5 ]
  • [ 94416-66-7 ]
YieldReaction ConditionsOperation in experiment
82% With phosphorus tribromide In dichloromethane at 0℃; for 3 h; To a solution of (3,4-dimethylphenyl)methanol (1.00 g, 7.34 mmol) in dichloromethane (10 mL) at 0 °C was added tribromophosphine (1.2 g, 4.41 mmol) and the mixture was stirred for 3 hours. The reaction was quenched with water (20 mL) and the organics extracted with dichloromethane (20 mL x 3). The combined organic phase was washed with brine (40 mL), dried over anhydrous sodium sulfate and concentrated under reduced pressure to afford the title compound as an oil (1.2 g, Yield: 82percent). 1H NMR (400 MHz, CDCI3) 6 7.17 (s, 1 H), 7.15-7.09 (m, 2 H), 4.47 (s, 2 H), 2.25 (s, 6 H) ppm.
Reference: [1] Organic and biomolecular chemistry, 2003, vol. 1, # 17, p. 3033 - 3037
[2] Polish Journal of Chemistry, 2007, vol. 81, # 5-6, p. 947 - 969
[3] Patent: WO2013/81642, 2013, A1, . Location in patent: Page/Page column 94
[4] Chemical & Pharmaceutical Bulletin, 1983, vol. 31, # 11, p. 4189 - 4192
[5] Pest Management Science, 2000, vol. 56, # 10, p. 875 - 881
[6] Synlett, 2005, # 14, p. 2130 - 2134
[7] European Journal of Medicinal Chemistry, 2012, vol. 55, p. 125 - 136
  • 2
  • [ 6966-10-5 ]
  • [ 102-46-5 ]
Reference: [1] Monatshefte fur Chemie, 1996, vol. 127, # 2, p. 185 - 200
[2] Bulletin of the Korean Chemical Society, 2010, vol. 31, # 11, p. 3434 - 3436
[3] Journal of the American Chemical Society, 1957, vol. 79, p. 4229,4230
[4] Journal of the American Chemical Society, 1990, vol. 112, # 21, p. 7537 - 7540
[5] Journal of Medicinal Chemistry, 1989, vol. 32, # 8, p. 1757 - 1763
  • 3
  • [ 95-63-6 ]
  • [ 16308-92-2 ]
  • [ 6966-10-5 ]
  • [ 496-78-6 ]
  • [ 2416-94-6 ]
  • [ 697-82-5 ]
  • [ 53957-33-8 ]
Reference: [1] Chemistry - A European Journal, 2017, vol. 23, # 71, p. 17981 - 17991
  • 4
  • [ 6966-10-5 ]
  • [ 16440-97-4 ]
Reference: [1] Monatshefte fur Chemie, 1996, vol. 127, # 2, p. 185 - 200
  • 5
  • [ 6966-10-5 ]
  • [ 16440-98-5 ]
Reference: [1] Monatshefte fur Chemie, 1996, vol. 127, # 2, p. 185 - 200
  • 6
  • [ 38404-42-1 ]
  • [ 6966-10-5 ]
Reference: [1] Monatshefte fur Chemie, 1996, vol. 127, # 2, p. 185 - 200
[2] Phytochemistry, 2002, vol. 59, # 1, p. 9 - 21
[3] Chemistry - A European Journal, 2012, vol. 18, # 29, p. 9011 - 9018
[4] Journal of the American Chemical Society, 1990, vol. 112, # 21, p. 7537 - 7540
[5] European Journal of Organic Chemistry, 2013, # 11, p. 2061 - 2065
[6] Angewandte Chemie - International Edition, 2014, vol. 53, # 33, p. 8722 - 8726[7] Angew. Chem., 2014, vol. 126, # 33, p. 8867 - 8871,5
[8] ChemSusChem, 2013, vol. 6, # 6, p. 1001 - 1005
  • 7
  • [ 5973-71-7 ]
  • [ 6966-10-5 ]
Reference: [1] Journal of Organic Chemistry, 2018, vol. 83, # 4, p. 2274 - 2281
[2] European Journal of Medicinal Chemistry, 2012, vol. 55, p. 125 - 136
[3] Journal of Materials Chemistry A, 2018, vol. 6, # 37, p. 18242 - 18251
  • 8
  • [ 619-04-5 ]
  • [ 6966-10-5 ]
Reference: [1] Polish Journal of Chemistry, 2007, vol. 81, # 5-6, p. 947 - 969
[2] Pest Management Science, 2000, vol. 56, # 10, p. 875 - 881
[3] Phytochemistry, 2002, vol. 59, # 1, p. 9 - 21
[4] Monatshefte fur Chemie, 1996, vol. 127, # 2, p. 185 - 200
[5] Journal of the American Chemical Society, 1990, vol. 112, # 21, p. 7537 - 7540
  • 9
  • [ 33499-44-4 ]
  • [ 6966-10-5 ]
Reference: [1] Journal of the American Chemical Society, 1948, vol. 70, p. 229
  • 10
  • [ 95-47-6 ]
  • [ 6966-10-5 ]
Reference: [1] Journal of the American Chemical Society, 1990, vol. 112, # 21, p. 7537 - 7540
[2] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1913, vol. 157, p. 1445
[3] Bulletin de la Societe Chimique de France, 1939, vol. <5> 6, p. 1025,1033
  • 11
  • [ 693-98-1 ]
  • [ 6966-10-5 ]
  • [ 70759-03-4 ]
Reference: [1] Synthesis, 2004, # 15, p. 2540 - 2544
  • 12
  • [ 583-71-1 ]
  • [ 6966-10-5 ]
Reference: [1] Journal of the American Chemical Society, 1990, vol. 112, # 21, p. 7537 - 7540
  • 13
  • [ 1309380-74-2 ]
  • [ 6966-10-5 ]
Reference: [1] Journal of Organic Chemistry, 2011, vol. 76, # 11, p. 4652 - 4660
  • 14
  • [ 319914-16-4 ]
  • [ 6966-10-5 ]
Reference: [1] Journal of Organic Chemistry, 2011, vol. 76, # 11, p. 4652 - 4660
  • 15
  • [ 102-46-5 ]
  • [ 6966-10-5 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1939, vol. <5> 6, p. 1025,1033
[2] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1913, vol. 157, p. 1445
  • 16
  • [ 349109-03-1 ]
  • [ 6966-10-5 ]
Reference: [1] Chemische Berichte, 1955, vol. 88, p. 301,307
  • 17
  • [ 1309380-84-4 ]
  • [ 6966-10-5 ]
  • [ 65609-15-6 ]
Reference: [1] Journal of Organic Chemistry, 2011, vol. 76, # 11, p. 4652 - 4660
  • 18
  • [ 95-63-6 ]
  • [ 16308-92-2 ]
  • [ 6966-10-5 ]
  • [ 496-78-6 ]
  • [ 2416-94-6 ]
  • [ 697-82-5 ]
  • [ 53957-33-8 ]
Reference: [1] Chemistry - A European Journal, 2017, vol. 23, # 71, p. 17981 - 17991
  • 19
  • [ 6966-10-5 ]
  • [ 25173-76-6 ]
Reference: [1] Monatshefte fur Chemie, 1996, vol. 127, # 2, p. 185 - 200
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