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[ CAS No. 102-50-1 ] {[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+
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3d Animation Molecule Structure of 102-50-1
Chemical Structure| 102-50-1
Chemical Structure| 102-50-1
Structure of 102-50-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 102-50-1 ]

CAS No. :102-50-1 MDL No. :MFCD00007735
Formula : C8H11NO Boiling Point : -
Linear Structure Formula :- InChI Key :CDGNLUSBENXDGG-UHFFFAOYSA-N
M.W : 137.18 Pubchem ID :7610
Synonyms :

Calculated chemistry of [ 102-50-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.3
TPSA : 35.25 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) : -6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.76
Log Po/w (XLOGP3) : 1.23
Log Po/w (WLOGP) : 1.59
Log Po/w (MLOGP) : 1.48
Log Po/w (SILICOS-IT) : 1.56
Consensus Log Po/w : 1.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.84
Solubility : 1.97 mg/ml ; 0.0143 mol/l
Class : Very soluble
Log S (Ali) : -1.57
Solubility : 3.71 mg/ml ; 0.0271 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.52
Solubility : 0.411 mg/ml ; 0.003 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 102-50-1 ]

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#:2810
Hazard Statements:H301+H311+H331-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 102-50-1 ]

* 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 [ 102-50-1 ]
  • Downstream synthetic route of [ 102-50-1 ]

[ 102-50-1 ] Synthesis Path-Upstream   1~28

  • 1
  • [ 102-50-1 ]
  • [ 15579-15-4 ]
Reference: [1] Patent: EP1403255, 2004, A1,
  • 2
  • [ 102-50-1 ]
  • [ 94444-96-9 ]
YieldReaction ConditionsOperation in experiment
18% With acetic acid; sodium nitrite In water at 20℃; A solution of sodium nitrite (3.38 g, 49.0 mmol) in water (8.1 ml) was added to a solution of 4-methoxy-2-methylaniline (6.69 g, 48.8 mmol) in acetic acid (350 ml) in an ice-water bath while maintaining the temperature at 25°C or lower, and stirred overnight at room temperature. Then, the reaction solution was poured into water and extracted with chloroform. The organic layer was washed with a saturated aqueous sodium chloride solution, dried over anhydrous magnesium sulfate and then distilled under reduced pressure to remove the solvent, and the resulting residue was purified by a silica gel column chromatography (eluent: chloroform/methanol = 9/1) to obtain 5-methoxy-1H-indazole (1.30 g, 18percent).1H-NMR (DMSO-d6) δ; 3.76 (3H, s), 6.98 (1H, dd, J=8.8, 1.8Hz), 7.15 (1H, d, J=1.8Hz), 7.42 (1H, d, J=8.8Hz), 7.93 (1H, s), 12.89 (1H, brs).
Reference: [1] Patent: EP1403255, 2004, A1, . Location in patent: Page 44
[2] Bulletin of the Chemical Society of Japan, 1985, vol. 58, # 1, p. 309 - 315
[3] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 23, p. 5293 - 5297
[4] Bioorganic and Medicinal Chemistry Letters, 2001, vol. 11, # 9, p. 1153 - 1156
[5] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 8, p. 2410 - 2414
  • 3
  • [ 5367-32-8 ]
  • [ 102-50-1 ]
YieldReaction ConditionsOperation in experiment
80% at 80℃; for 8 h; General procedure: Nitro aromatic (1.0 mmol), B2(OH)4 (5.0 equiv, 5.0 mmol), and H2O (3.0 mL) were added in a10 mL tube. The reaction mixture was stirred at 80 °C for 8 h. When the reaction was completemonitored by TLC, the mixture was cooled to room temperature, extracted with ethyl acetate (3 ×20 mL). The combined organic phase was dried over anhydrous Na2SO4, filtered, andconcentrated under reduced pressure. The residue was purified by silica gel columnchromatography.
75% With tetrahydroxydiboron; 5%-palladium/activated carbon; water In acetonitrile at 50℃; for 24 h; General procedure: Nitrobenzene (0.6mmol), 5wtpercent Pd/C (0.5mmol percent, 0.003mmol), H2O (10 equiv, 6.0mmol), B2(OH)4 (3.3 equiv, 2.0mmol), and CH3CN (1.0mL) were added in a 10mL tube. The reaction mixture was stirred at 50°C for 24h. When the reaction was complete monitored by TLC, the mixture was cooled to room temperature. Water (5mL) was added, and extracted with EtOAc (3×5mL). The combined organic phase was dried over anhydrous Na2SO4, filtered, and concentrated under reduced pressure. The residue was purified by silica gel column chromatography to give aniline 2a (55mg, 99percent).
16.5 g With palladium on activated charcoal; hydrogen In methanol for 0.25 h; EXAMPLE 1396-((l-(2-(3-Fluoro-6-methoxy-8-methylquinolin-4-yl)ethyl)-2- oxabicyclo[2.2.2]octan-4-ylamino)methyl)-2H-pyrido[3,2-b][l,4]oxazin-3(4H)-oneStep 14-Methoxy-2-methylanilineA solution of 4-methoxy-2-methyl-l -nitrobenzene (20.0 g) in methanol (150 mL) was added Pd/C (1.0 g), then stirred under H2 for about 15 hours until the starting material disappeared on TLC. Filtered and the filtrate was concentrated under reduced pressure to give the title compound (16.5 g), which was used for the next step directly.
Reference: [1] Analytical Chemistry, 1992, vol. 64, # 8, p. 837 - 842
[2] ChemCatChem, 2017, vol. 9, # 16, p. 3236 - 3244
[3] Synlett, 2018, vol. 29, # 13, p. 1765 - 1768
[4] Tetrahedron, 2017, vol. 73, # 27-28, p. 3898 - 3904
[5] Helvetica Chimica Acta, 1924, vol. 7, p. 698
[6] Journal of the Chemical Society, 1923, vol. 123, p. 2989[7] Journal of the Chemical Society, 1924, vol. 125, p. 1305
[8] Journal of Organic Chemistry, 1951, vol. 16, p. 586,606
[9] Roczniki Chemii, vol. 6, p. 883[10] Chem. Zentralbl., 1927, vol. 98, # I, p. 3006
[11] Tetrahedron, 1978, vol. 34, p. 3611 - 3615
[12] Patent: WO2013/3383, 2013, A1, . Location in patent: Page/Page column 279
  • 4
  • [ 27060-75-9 ]
  • [ 102-50-1 ]
Reference: [1] Organic Letters, 2014, vol. 16, # 17, p. 4388 - 4391
[2] Journal of Organic Chemistry, 2009, vol. 74, # 12, p. 4542 - 4546
  • 5
  • [ 13334-71-9 ]
  • [ 102-50-1 ]
Reference: [1] Organic Letters, 2015, vol. 17, # 23, p. 5934 - 5937
[2] Angewandte Chemie - International Edition, 2010, vol. 49, # 24, p. 4071 - 4074
  • 6
  • [ 208399-66-0 ]
  • [ 102-50-1 ]
Reference: [1] Journal of Organic Chemistry, 2015, vol. 80, # 5, p. 2545 - 2553
  • 7
  • [ 154876-10-5 ]
  • [ 102-50-1 ]
Reference: [1] Journal of Organic Chemistry, 1994, vol. 59, # 3, p. 682 - 687
  • 8
  • [ 2581-34-2 ]
  • [ 102-50-1 ]
Reference: [1] Journal of the Chemical Society, 1923, vol. 123, p. 2989[2] Journal of the Chemical Society, 1924, vol. 125, p. 1305
[3] Roczniki Chemii, vol. 6, p. 883[4] Chem. Zentralbl., 1927, vol. 98, # I, p. 3006
[5] Helvetica Chimica Acta, 1924, vol. 7, p. 698
[6] Tetrahedron, 1978, vol. 34, p. 3611 - 3615
  • 9
  • [ 57197-11-2 ]
  • [ 102-50-1 ]
Reference: [1] Organic and Biomolecular Chemistry, 2016, vol. 14, # 24, p. 5520 - 5524
  • 10
  • [ 31601-41-9 ]
  • [ 102-50-1 ]
Reference: [1] Journal of the American Chemical Society, 1919, vol. 41, p. 1457
  • 11
  • [ 39495-15-3 ]
  • [ 102-50-1 ]
Reference: [1] Journal of the American Chemical Society, 1919, vol. 41, p. 1457
  • 12
  • [ 100-84-5 ]
  • [ 102-50-1 ]
Reference: [1] Journal of Organic Chemistry, 1994, vol. 59, # 3, p. 682 - 687
  • 13
  • [ 95-48-7 ]
  • [ 102-50-1 ]
Reference: [1] Organic and Biomolecular Chemistry, 2016, vol. 14, # 24, p. 5520 - 5524
[2] Organic and Biomolecular Chemistry, 2016, vol. 14, # 24, p. 5520 - 5524
  • 14
  • [ 5307-05-1 ]
  • [ 102-50-1 ]
Reference: [1] Organic and Biomolecular Chemistry, 2016, vol. 14, # 24, p. 5520 - 5524
  • 15
  • [ 100-17-4 ]
  • [ 676-58-4 ]
  • [ 5961-59-1 ]
  • [ 102-50-1 ]
Reference: [1] Tetrahedron, 1987, vol. 43, # 18, p. 4221 - 4226
  • 16
  • [ 67-56-1 ]
  • [ 611-22-3 ]
  • [ 102-50-1 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1912, vol. 390, p. 175[2] Chemische Berichte, 1907, vol. 40, p. 1903
  • 17
  • [ 7647-01-0 ]
  • [ 75112-71-9 ]
  • [ 102-50-1 ]
Reference: [1] Chemische Berichte, 1925, vol. 58, p. 41
  • 18
  • [ 102-50-1 ]
  • [ 452-70-0 ]
Reference: [1] Chimica Therapeutica, 1967, vol. 2, p. 53 - 56
  • 19
  • [ 102-50-1 ]
  • [ 367-83-9 ]
Reference: [1] Journal of Medicinal Chemistry, 1984, vol. 27, # 5, p. 577 - 585
  • 20
  • [ 102-50-1 ]
  • [ 861084-04-0 ]
Reference: [1] Organic Process Research and Development, 2014, vol. 18, # 4, p. 501 - 510
  • 21
  • [ 102-50-1 ]
  • [ 54413-93-3 ]
Reference: [1] Journal of Organic Chemistry, 1949, vol. 14, p. 670,678
  • 22
  • [ 102-50-1 ]
  • [ 105728-90-3 ]
Reference: [1] Journal of the American Chemical Society, 1987, vol. 109, # 2, p. 341 - 348
  • 23
  • [ 102-50-1 ]
  • [ 885519-30-2 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 23, p. 5293 - 5297
  • 24
  • [ 102-50-1 ]
  • [ 478834-25-2 ]
Reference: [1] Patent: EP1403255, 2004, A1,
  • 25
  • [ 102-50-1 ]
  • [ 78299-75-9 ]
Reference: [1] Patent: EP1403255, 2004, A1,
  • 26
  • [ 102-50-1 ]
  • [ 1206800-17-0 ]
Reference: [1] Organic Process Research and Development, 2014, vol. 18, # 4, p. 501 - 510
  • 27
  • [ 102-50-1 ]
  • [ 1206800-18-1 ]
Reference: [1] Organic Process Research and Development, 2014, vol. 18, # 4, p. 501 - 510
  • 28
  • [ 102-50-1 ]
  • [ 1206800-24-9 ]
Reference: [1] Organic Process Research and Development, 2014, vol. 18, # 4, p. 501 - 510
[2] Organic Process Research and Development, 2014, vol. 18, # 4, p. 501 - 510
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