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[ CAS No. 104-11-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 104-11-0
Chemical Structure| 104-11-0
Chemical Structure| 104-11-0
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Product Details of [ 104-11-0 ]

CAS No. :104-11-0 MDL No. :MFCD00018749
Formula : C8H10ClN Boiling Point : -
Linear Structure Formula :- InChI Key :LMBUJNXYGGNSAH-UHFFFAOYSA-N
M.W : 155.62 Pubchem ID :66905
Synonyms :

Calculated chemistry of [ 104-11-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.03
TPSA : 12.03 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) : -5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.24
Log Po/w (XLOGP3) : 2.16
Log Po/w (WLOGP) : 1.91
Log Po/w (MLOGP) : 2.46
Log Po/w (SILICOS-IT) : 2.47
Consensus Log Po/w : 2.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.48
Solubility : 0.518 mg/ml ; 0.00333 mol/l
Class : Soluble
Log S (Ali) : -2.05
Solubility : 1.4 mg/ml ; 0.00901 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.84
Solubility : 0.0224 mg/ml ; 0.000144 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 104-11-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P210-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405 UN#:2735
Hazard Statements:H314-H227 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 104-11-0 ]

* 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 [ 104-11-0 ]
  • Downstream synthetic route of [ 104-11-0 ]

[ 104-11-0 ] Synthesis Path-Upstream   1~16

  • 1
  • [ 67-56-1 ]
  • [ 27032-10-6 ]
  • [ 15184-98-2 ]
  • [ 104-86-9 ]
  • [ 104-11-0 ]
Reference: [1] Green Chemistry, 2018, vol. 20, # 14, p. 3339 - 3345
  • 2
  • [ 104-83-6 ]
  • [ 74-89-5 ]
  • [ 104-11-0 ]
YieldReaction ConditionsOperation in experiment
81% at 0 - 20℃; Inert atmosphere (4-Chlorobenzyl)methyIamine (30)To a stirred solution of 4-chlorobenzylchloride (3.00 g, 18.63 mmol) in THF (300 ml) under N2 at 0 0C, was added methylamine solution in water (40percent v/v) (9.03 mi, 93.48 mmol) and the reaction allowed to progress at room temperature overnight. The solvent was removed by rotary evaporation with water removed by azeotroping with toluene. The crude product was purified directly by column chromatography using EtOAc (100percent) followed by EtOAc: MeOH: NEt3 (92: 5: 3) as eluent to give 30 as a yellow oil (2.49 g, 81percent); 1H NMR (CDCi3, 300 MHz) δ 7.25 - 7.18 (4H, m), 3.66 (2H, s), 2.38 (3H, s), 1.65 ( 1H, s); 13C NMR (CDCI3, 100 MHz) δ 138.6 (IV), 132.6 (IV), 129.5 (2C), 128.4 (2C), 55.2, 35.8; HRMS (ESI): Found 156.0580 (M+). C8H10NCI (M+) requires 156.0556.
81% at 0 - 20℃; Inert atmosphere To a stirred solution of 4-chlorobenzylchloride (18, 3.00 g, 18.63 mmol) in THF (300 mL) under N2 at 0 °C, was added methylamine solution in water (40percent v/v) (9.03 mL, 93.48 mmol) and the reaction allowed to progress at room temperature overnight. The solvent was removed by rotary evaporation with water removed by azeotroping with toluene. The crude product was purified directly by column chromatography using EtOAc (100percent) followed by EtOAc:MeOH:NEt3 (92:5:3) as eluent to give 22 as a yellow oil (2.49 g, 81percent); 1H NMR (CDCl3, 300 MHz) δ 7.25-7.18 (4H, m, ArH), 3.66 (2H, s, CH2), 2.38 (3H, s, CH3), 1.65 (1H, s, NH); 13C NMR (CDCl3, 100 MHz) δ 138.6 (Arqu), 132.6 (Arqu), 129.5 (2 .x. ArC-H), 128.4 (2 .x. ArC-H), 55.2 (CH2), 35.8 (CH3). HRMS (ES): Found 156.0556 (M + H)+: C8H11NCl (M + H)+ requires 156.0575.
Reference: [1] Patent: WO2010/18555, 2010, A2, . Location in patent: Page/Page column 19; 23
[2] European Journal of Medicinal Chemistry, 2011, vol. 46, # 5, p. 1729 - 1742
[3] Justus Liebigs Annalen der Chemie, 1926, vol. 449, p. 264
[4] Journal of Medicinal Chemistry, 1983, vol. 26, # 3, p. 309 - 312
[5] Bioorganic and Medicinal Chemistry, 2009, vol. 17, # 13, p. 4693 - 4707
[6] European Journal of Medicinal Chemistry, 2016, vol. 121, p. 712 - 726
  • 3
  • [ 13114-22-2 ]
  • [ 104-11-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2007, vol. 15, # 1, p. 575 - 585
[2] Journal of Medicinal Chemistry, 1984, vol. 27, # 9, p. 1111 - 1118
[3] Tetrahedron, 2004, vol. 60, # 3, p. 569 - 575
[4] Journal of Medicinal Chemistry, 2009, vol. 52, # 5, p. 1295 - 1301
[5] Organic Letters, 2011, vol. 13, # 4, p. 600 - 603
  • 4
  • [ 104-88-1 ]
  • [ 74-89-5 ]
  • [ 104-11-0 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1992, # 13, p. 1613 - 1616
[2] Journal of Antibiotics, 1998, vol. 51, # 1, p. 73 - 81
[3] Advanced Synthesis and Catalysis, 2016, vol. 358, # 17, p. 2829 - 2837
  • 5
  • [ 104-88-1 ]
  • [ 104-11-0 ]
Reference: [1] Tetrahedron, 2004, vol. 60, # 3, p. 569 - 575
[2] Organic Letters, 2011, vol. 13, # 4, p. 600 - 603
  • 6
  • [ 67-56-1 ]
  • [ 27032-10-6 ]
  • [ 15184-98-2 ]
  • [ 104-11-0 ]
Reference: [1] Green Chemistry, 2018, vol. 20, # 14, p. 3339 - 3345
  • 7
  • [ 67-56-1 ]
  • [ 27032-10-6 ]
  • [ 15184-98-2 ]
  • [ 104-86-9 ]
  • [ 104-11-0 ]
Reference: [1] Green Chemistry, 2018, vol. 20, # 14, p. 3339 - 3345
  • 8
  • [ 622-95-7 ]
  • [ 74-89-5 ]
  • [ 104-11-0 ]
Reference: [1] Journal of Medicinal Chemistry, 1986, vol. 29, # 1, p. 40 - 44
[2] Journal of Medicinal Chemistry, 1998, vol. 41, # 15, p. 2882 - 2891
  • 9
  • [ 593-51-1 ]
  • [ 104-88-1 ]
  • [ 104-11-0 ]
Reference: [1] Archiv der Pharmazie (Weinheim, Germany), 1987, vol. 320, # 7, p. 647 - 654
  • 10
  • [ 6214-20-6 ]
  • [ 104-86-9 ]
  • [ 104-11-0 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1989, p. 1881 - 1886
[2] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1989, p. 1881 - 1886
  • 11
  • [ 622-95-7 ]
  • [ 15184-98-2 ]
  • [ 104-11-0 ]
Reference: [1] Green Chemistry, 2018, vol. 20, # 14, p. 3339 - 3345
  • 12
  • [ 622-95-7 ]
  • [ 74-89-5 ]
  • [ 6970-85-0 ]
  • [ 104-11-0 ]
Reference: [1] Journal of the Chemical Society, 1929, p. 1206
  • 13
  • [ 15481-45-5 ]
  • [ 104-86-9 ]
  • [ 104-11-0 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1989, p. 1881 - 1886
  • 14
  • [ 104-86-9 ]
  • [ 80-48-8 ]
  • [ 104-11-0 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1989, p. 1881 - 1886
  • 15
  • [ 104-86-9 ]
  • [ 80-18-2 ]
  • [ 96982-27-3 ]
  • [ 104-11-0 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1989, p. 1881 - 1886
  • 16
  • [ 15184-98-2 ]
  • [ 104-88-1 ]
  • [ 104-11-0 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1985, # 2, p. 64 - 65
[2] Journal of the Chemical Society, Chemical Communications, 1985, # 2, p. 64 - 65
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