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[ CAS No. 4107-65-7 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 4107-65-7
Chemical Structure| 4107-65-7
Structure of 4107-65-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 4107-65-7 ]

CAS No. :4107-65-7 MDL No. :MFCD00001786
Formula : C9H9NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :RYRZSQQELLQCMZ-UHFFFAOYSA-N
M.W : 163.17 Pubchem ID :77750
Synonyms :

Calculated chemistry of [ 4107-65-7 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.14
TPSA : 42.25 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) : -6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.13
Log Po/w (XLOGP3) : 1.6
Log Po/w (WLOGP) : 1.58
Log Po/w (MLOGP) : 0.83
Log Po/w (SILICOS-IT) : 1.8
Consensus Log Po/w : 1.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.1
Solubility : 1.3 mg/ml ; 0.00799 mol/l
Class : Soluble
Log S (Ali) : -2.1
Solubility : 1.3 mg/ml ; 0.00797 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.73
Solubility : 0.305 mg/ml ; 0.00187 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.62

Safety of [ 4107-65-7 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405 UN#:3439
Hazard Statements:H301+H311+H331-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 4107-65-7 ]

* 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 [ 4107-65-7 ]
  • Downstream synthetic route of [ 4107-65-7 ]

[ 4107-65-7 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 506-68-3 ]
  • [ 151-10-0 ]
  • [ 17715-69-4 ]
  • [ 4107-65-7 ]
Reference: [1] Chemical Communications, 2012, vol. 48, # 25, p. 3127 - 3129
  • 2
  • [ 506-68-3 ]
  • [ 151-10-0 ]
  • [ 17715-69-4 ]
  • [ 4107-65-7 ]
  • [ 24988-36-1 ]
Reference: [1] Chemical Communications, 2012, vol. 48, # 25, p. 3127 - 3129
  • 3
  • [ 4107-65-7 ]
  • [ 39835-11-5 ]
YieldReaction ConditionsOperation in experiment
96%
Stage #1: With decylthiol; potassium <i>tert</i>-butylate In N,N-dimethyl-formamide at 110℃; for 1 h; Inert atmosphere
Stage #2: With hydrogenchloride In waterCooling with ice
A mixture of 1-decanethiol (6.41 g, 36.77 mmol) in N,N-dimethylformamide (50 mL) was cooled to 5-10 °C under nitrogen atmosphere.
When the internal temperature was below 10 °C, solid KOtBu (5.16 g, 45.96 mmol) was added in one portion after 10 min, the reaction mass was allowed to warm to 20-25 °C. After 15 min, 2,4-dimethoxybenzonitrile (5.00 g, 30.64 mmol) was added and the reaction was heated to 110 °C for 60 min. TLC analysis (petroleum ether/ethyl acetate 1:1 as mobile phase) showed complete reaction.
The mixture was allowed to cool to 20-25 °C and then poured into ice water (150 mL).
To the flask was added 1 N HCl dropwise to bring the pH to 1 followed by the addition of water (150 mL).
The aqueous phase was extracted with ethyl acetate (3 * 100 mL), and the combined organic extracts were washed with (2 * 100 mL) saturated brine and dried over Na2SO4.
The solvent was removed under vacuum to give a free flowing solid.
To this solid was added 100 mL heptane and stirred for 60 min.
The solid obtained was filtered off and washed with 50 mL heptane to give 2-hydroxy-4-methoxybenzonitrile (7) as a grey solid (4.39 g, 96percent); mp 174-175 °C (lit.
[8]
: 169-172 °C); IR (KBr) νmax (cm-1): 3213 (OH), 2226 (CN), 1601, 1595, 1514, 1465, 1449, 1435, 1379, 1323, 1277, 1211, 1169, 1103, 1026, 829, 800; 1H NMR (400 MHz, DMSO-d6): δ 11.08 (br s, 1H, OH), 7.51 (d, 1H, J = 8.4 Hz, H-6), 6.56-6.47 (m, 2H, H-3, H-5), 3.77 (s, 3H, OCH3); 13C NMR (100 MHz, DMSO-d6): δ 164.0, 161.9, 134.4, 117.4, 106.7, 101.0, 91.2, 55.5; HRMS m/z calcd for C8H7NO2 149.0477 [M] found 149.0474.
Reference: [1] European Journal of Medicinal Chemistry, 2013, vol. 59, p. 283 - 295
  • 4
  • [ 4107-65-7 ]
  • [ 39835-11-5 ]
  • [ 84224-29-3 ]
Reference: [1] Journal of Organic Chemistry, 2006, vol. 71, # 18, p. 7103 - 7105
  • 5
  • [ 4107-65-7 ]
  • [ 20781-20-8 ]
  • [ 20781-23-1 ]
Reference: [1] Synthetic Communications, 2002, vol. 32, # 8, p. 1265 - 1269
  • 6
  • [ 4107-65-7 ]
  • [ 20781-20-8 ]
Reference: [1] Chemische Berichte, 1968, vol. 101, # 10, p. 3623 - 3641
  • 7
  • [ 4107-65-7 ]
  • [ 64419-24-5 ]
Reference: [1] Patent: US2003/220504, 2003, A1, . Location in patent: Page/Page column 3
[2] Patent: US5120869, 1992, A,
  • 8
  • [ 506-68-3 ]
  • [ 151-10-0 ]
  • [ 4107-65-7 ]
  • [ 16932-49-3 ]
Reference: [1] Chemical Communications, 2012, vol. 48, # 25, p. 3127 - 3129
  • 9
  • [ 4107-65-7 ]
  • [ 20781-20-8 ]
  • [ 20781-23-1 ]
Reference: [1] Synthetic Communications, 2002, vol. 32, # 8, p. 1265 - 1269
  • 10
  • [ 4107-65-7 ]
  • [ 20781-23-1 ]
Reference: [1] Chemische Berichte, 1968, vol. 101, # 10, p. 3623 - 3641
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