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[ CAS No. 123-56-8 ] {[proInfo.proName]}

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Chemical Structure| 123-56-8
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Product Details of [ 123-56-8 ]

CAS No. :123-56-8 MDL No. :MFCD00005495
Formula : C4H5NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :KZNICNPSHKQLFF-UHFFFAOYSA-N
M.W : 99.09 Pubchem ID :11439
Synonyms :

Calculated chemistry of [ 123-56-8 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 26.34
TPSA : 46.17 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.54
Log Po/w (XLOGP3) : -1.04
Log Po/w (WLOGP) : -0.96
Log Po/w (MLOGP) : -0.49
Log Po/w (SILICOS-IT) : 0.75
Consensus Log Po/w : -0.24

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.2
Solubility : 157.0 mg/ml ; 1.59 mol/l
Class : Highly soluble
Log S (Ali) : 0.56
Solubility : 358.0 mg/ml ; 3.62 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.74
Solubility : 18.1 mg/ml ; 0.183 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 123-56-8 ]

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 [ 123-56-8 ]

* 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 [ 123-56-8 ]
  • Downstream synthetic route of [ 123-56-8 ]

[ 123-56-8 ] Synthesis Path-Upstream   1~23

  • 1
  • [ 63273-26-7 ]
  • [ 123-56-8 ]
  • [ 1918-79-2 ]
Reference: [1] Patent: US5773411, 1998, A,
  • 2
  • [ 123-56-8 ]
  • [ 128-09-6 ]
Reference: [1] Synlett, 2006, # 2, p. 194 - 200
[2] Synthesis, 2009, # 16, p. 2797 - 2801
[3] Synthesis (Germany), 2013, vol. 45, # 12, p. 1675 - 1682
[4] Canadian Journal of Chemistry, 1992, vol. 70, # 1, p. 89 - 99
[5] Canadian Journal of Chemistry, 1992, vol. 70, # 1, p. 89 - 99
[6] Chemische Berichte, 1886, vol. 19, p. 2268
[7] Journal of the Chemical Society, 1922, vol. 121, p. 2175
[8] Chemische Berichte, 1901, vol. 34, p. 4213
[9] Tetrahedron Letters, 1990, vol. 31, # 6, p. 873 - 874
[10] Canadian Journal of Chemistry, 1992, vol. 70, # 1, p. 89 - 99
[11] Journal of Physical Organic Chemistry, 2016, vol. 29, # 8, p. 382 - 393
[12] Russian Journal of Organic Chemistry, 2018, vol. 54, # 1, p. 131 - 138[13] Zh. Org. Khim., 2018, vol. 54, # 1, p. 131 - 138,8
  • 3
  • [ 123-56-8 ]
  • [ 507-40-4 ]
  • [ 128-09-6 ]
Reference: [1] Journal of the American Chemical Society, 1954, vol. 76, p. 3856
  • 4
  • [ 123-56-8 ]
  • [ 7782-50-5 ]
  • [ 128-09-6 ]
Reference: [1] Journal of the Chemical Society, 1922, vol. 121, p. 2175
  • 5
  • [ 123-56-8 ]
  • [ 516-12-1 ]
YieldReaction ConditionsOperation in experiment
99% With [bis(acetoxy)iodo]benzene; iodine In benzene at 20℃; for 15 h; Darkness [00172] A mixture of succinimide (1.0 g, 10.1 mmol), PhI(OAc)2 (1.95 g, 6.06 mmol), I2 (1.67 g, 6.57 mmol) and benzene (20 mL) was stirred for 15 h at rt and for 1 h at 0 to 5 °C. The precipitated solid was filtered, washed on the filter with cold benzene and dried in vacuo to give 2.2 g (99percent) of N-iodosuccinimide.
Reference: [1] Patent: WO2015/68159, 2015, A2, . Location in patent: Paragraph 00171-00172
[2] Journal of Organometallic Chemistry, 1983, vol. 255, # 3, p. 295 - 298
  • 6
  • [ 123-56-8 ]
  • [ 7553-56-2 ]
  • [ 67-64-1 ]
  • [ 516-12-1 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1870, vol. Suppl.7, p. 119
  • 7
  • [ 4553-62-2 ]
  • [ 110-15-6 ]
  • [ 123-56-8 ]
  • [ 29553-51-3 ]
YieldReaction ConditionsOperation in experiment
96 %Chromat. With phosphoric acid In water at 270℃; for 2 h; Example 5 Preparation of a Mixture of Imides From Pure MGN and From Bio-Sourced Succinic Acid [0169] In a 100 mL reactor, are introduced 23 g of 2-methyl-glutaronitrile and then 25 g of succinic acid obtained by fermentation are added. Stirring is applied and 0.1 g of 85percent ortho-phosphoric acid are added. The reaction medium is heated up to 270° C. and these conditions are maintained for 2 hours. By GC analysis, the following results are obtained: [0170] TT percent (MGN)=98percent [0171] RR percent (MGI)=96percent [0172] RR percent (succinimide)=97percent
Reference: [1] Patent: US2013/327988, 2013, A1, . Location in patent: Paragraph 0169-0172
  • 8
  • [ 123-56-8 ]
  • [ 1122-10-7 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1998, vol. 46, # 4, p. 707 - 710
[2] Journal of Chemical Research, 2009, # 3, p. 198 - 200
[3] Letters in Organic Chemistry, 2010, vol. 7, # 2, p. 144 - 148
[4] Archives of Pharmacal Research, 2011, vol. 34, # 4, p. 519 - 526
  • 9
  • [ 123-56-8 ]
  • [ 109-64-8 ]
  • [ 88661-56-7 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2008, vol. 45, # 5, p. 1371 - 1375
[2] Journal of Organic Chemistry, 2004, vol. 69, # 18, p. 6105 - 6114
[3] Tetrahedron Letters, 2007, vol. 48, # 9, p. 1571 - 1575
[4] Tetrahedron Letters, 1996, vol. 37, # 15, p. 2577 - 2580
[5] European Journal of Organic Chemistry, 2016, vol. 2016, # 17, p. 2944 - 2953
  • 10
  • [ 123-56-8 ]
  • [ 81055-36-9 ]
  • [ 88661-56-7 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1992, # 3, p. 227 - 231
  • 11
  • [ 56-86-0 ]
  • [ 541-59-3 ]
  • [ 123-56-8 ]
  • [ 109-97-7 ]
  • [ 57-57-8 ]
  • [ 108-99-6 ]
  • [ 64-17-5 ]
  • [ 64-19-7 ]
  • [ 107-13-1 ]
  • [ 3680-71-5 ]
  • [ 75-05-8 ]
  • [ 107-12-0 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2013, vol. 61, # 32, p. 7696 - 7704
  • 12
  • [ 56-86-0 ]
  • [ 636-41-9 ]
  • [ 616-45-5 ]
  • [ 142-08-5 ]
  • [ 541-59-3 ]
  • [ 123-56-8 ]
  • [ 109-97-7 ]
  • [ 3680-71-5 ]
  • [ 75-05-8 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2013, vol. 61, # 32, p. 7696 - 7704
  • 13
  • [ 123-56-8 ]
  • [ 1441063-52-0 ]
  • [ 3181-38-2 ]
Reference: [1] Journal of Organic Chemistry, 2013, vol. 78, # 12, p. 5832 - 5842
  • 14
  • [ 128-08-5 ]
  • [ 99-04-7 ]
  • [ 123-56-8 ]
  • [ 6515-58-8 ]
YieldReaction ConditionsOperation in experiment
61% for 2.75 h; Irradiation; Heating / reflux Synthesis of 3-bromomethylbenzoic acid: In a 1 L round bottom flask fitted with a reflux condenser, a stirred suspension of 10.00 g of m-toluic acid and 14.37 g (1.1 eq.) N-bromosuccinimide in 735 mL chloroform was sparged for 0.5 h with nitrogen. The sparging was discontinued, and the suspension was stirred and irradiated under nitrogen atmosphere using a 500 W quartz halogen lamp at 75percent power, causing the solids to dissolve and the chloroform to reflux. The red color of the reaction mixture disappeared after 1.25 h, and 14.37 g of N-bromosuccinimide was added. The reaction mixture was stirred and irradiated under nitrogen atmosphere with a 500 W quartz halogen lamp at 75percent power for another 1.5 h, at which time the solution became colorless. The solvent volume was reduced in vacuo to about 100 mL, and then cooled to-20 °C. The resultant suspension was vacuum filtered through a bed of dry silica. The silica was washed with 800 mL of chloroform. The chloroform filtrate was reduced in vacuo to about 100 mL, and then cooled to-20 °C. The resultant crystals were vacuum filtered, washed with 30 mL of chloroform followed by 50 mL of hexanes, then dissolved in 250 mL chloroform and washed in a separatory funnel with 3 x 300 mL volumes of water followed by one 300 mL volume of brine to remove traces of succinimide. The organic phase was dried with magnesium sulfate, vacuum filtered, and the solvent was removed in vacuo to provide 9.56 g (61percent) of 3- bromomethylbenzoic acid as a white crystalline power.
Reference: [1] Patent: WO2005/97123, 2005, A2, . Location in patent: Page/Page column 79-80
  • 15
  • [ 287-92-3 ]
  • [ 123-56-8 ]
  • [ 137-43-9 ]
  • [ 3234-49-9 ]
  • [ 18926-24-4 ]
Reference: [1] Journal of Organic Chemistry, 1983, vol. 48, # 16, p. 2743 - 2747
  • 16
  • [ 123-56-8 ]
  • [ 3303-84-2 ]
  • [ 32703-87-0 ]
Reference: [1] Journal of Labelled Compounds and Radiopharmaceuticals, 1997, vol. 39, # 9, p. 773 - 785
  • 17
  • [ 123-56-8 ]
  • [ 814-68-6 ]
  • [ 38862-24-7 ]
Reference: [1] Journal of Polymer Science, Part A: Polymer Chemistry, 2011, vol. 49, # 6, p. 1341 - 1350
  • 18
  • [ 123-56-8 ]
  • [ 143-07-7 ]
  • [ 14565-47-0 ]
Reference: [1] Journal of Controlled Release, 2010, vol. 144, # 1, p. 55 - 64
  • 19
  • [ 123-56-8 ]
  • [ 544-63-8 ]
  • [ 69888-86-4 ]
Reference: [1] Journal of Controlled Release, 2010, vol. 144, # 1, p. 55 - 64
  • 20
  • [ 123-56-8 ]
  • [ 67-63-0 ]
  • [ 924-88-9 ]
Reference: [1] Journal of the Chinese Chemical Society, 2004, vol. 51, # 2, p. 359 - 362
[2] Journal of the Chinese Chemical Society, 2014, vol. 51, # 2, p. 359 - 362
  • 21
  • [ 123-56-8 ]
  • [ 57295-33-7 ]
  • [ 57295-32-6 ]
  • [ 24973-22-6 ]
  • [ 90163-04-5 ]
Reference: [1] Liebigs Annalen der Chemie, 1985, vol. 1985, # 7, p. 1413 - 1421
[2] Liebigs Annalen der Chemie, 1985, vol. 1985, # 7, p. 1413 - 1421
[3] Liebigs Annalen der Chemie, 1985, vol. 1985, # 7, p. 1413 - 1421
  • 22
  • [ 123-56-8 ]
  • [ 87808-48-8 ]
  • [ 128577-47-9 ]
Reference: [1] Patent: US5639906, 1997, A,
  • 23
  • [ 123-56-8 ]
  • [ 133081-25-1 ]
  • [ 133081-26-2 ]
YieldReaction ConditionsOperation in experiment
84% With dicyclohexyl-carbodiimide In N,N-dimethyl-formamide at 25℃; for 17 h; Inert atmosphere To a solution of 6-Boc-hydrazinopyridine-3-carboxylicacid 4b (0.57 g, 2.26 mmol) and N-hydrosuccinimide (0.27g, 2.26 mmol) in DMF DCC (0.47 g, 2.26 mmol) was added.The reaction mixture became cloudy after 1h. After 16h, thereaction mixture was concentrated to dryness and the residuewas purified by chromatography on silica gel with ethyl acetateas eluant to give a white solid (0.66 g, 84percent). Mp =174°C. IR (ATR, cm-1) 3321; 2979; 1729; 1594; 1365; 1240;1198; 1068; 974; 641. 1H NMR (DMSO) 9.46 (s, 1H), 9.20(s, 1H), 8.76 (d, 1H, J= 2.1 Hz), 8.11 (d, 1H, J= 8.1 Hz),6.67 (d, 1H, J= 9 Hz), 2.88 (s, 4H), 1.44 (s, 9H). 13C NMR(DMSO) 172.8; 170.5; 160.9; 155.4; 151.8; 110.0; 79.6;28.0; 25.5. MS (ESI+) [M+H]: 351.00. HRMS (ESI+)[M+H]+: 351.1299 observed, 351.1305 calculated forC15H19N4O6.
Reference: [1] Letters in Organic Chemistry, 2014, vol. 11, # 3, p. 208 - 214
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