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[ CAS No. 124-04-9 ] {[proInfo.proName]}

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Chemical Structure| 124-04-9
Chemical Structure| 124-04-9
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Product Details of [ 124-04-9 ]

CAS No. :124-04-9 MDL No. :MFCD00004420
Formula : C6H10O4 Boiling Point : -
Linear Structure Formula :(CH2CH2CO2H)2 InChI Key :WNLRTRBMVRJNCN-UHFFFAOYSA-N
M.W : 146.14 Pubchem ID :196
Synonyms :
Hexanedioic acid
Chemical Name :Hexanedioc acid

Calculated chemistry of [ 124-04-9 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 34.5
TPSA : 74.6 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) : -7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.77
Log Po/w (XLOGP3) : 0.08
Log Po/w (WLOGP) : 0.72
Log Po/w (MLOGP) : 0.25
Log Po/w (SILICOS-IT) : 0.08
Consensus Log Po/w : 0.38

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -0.47
Solubility : 49.9 mg/ml ; 0.342 mol/l
Class : Very soluble
Log S (Ali) : -1.2
Solubility : 9.2 mg/ml ; 0.063 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.23
Solubility : 87.1 mg/ml ; 0.596 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.17

Safety of [ 124-04-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P273-P280-P305+P351+P338-P337+P313-P501 UN#:N/A
Hazard Statements:H319-H413 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 124-04-9 ]

* 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 [ 124-04-9 ]
  • Downstream synthetic route of [ 124-04-9 ]

[ 124-04-9 ] Synthesis Path-Upstream   1~19

  • 1
  • [ 124-04-9 ]
  • [ 1071-93-8 ]
YieldReaction ConditionsOperation in experiment
96% With carbazic acid In neat (no solvent) at 100℃; for 5 h; Green chemistry 7.6 g (100.0 mmol) of solid hydrazine (H3N + NHCO2-) and adipic acid (7.3 g, 50.0 mmol) were mixed in a mortar without a solvent for 10 minutes and stirred at 100 ° C for 5 hours. To confirm the structure and composition of the product produced in this process and analyzed using 400 MHz NMR (nuclear magnetic resonance) and elemental analysis) .As a result of the analysis, the product was adipohydrazide (C6H14N4O2), the conversion rate was 96percent or more, and the yield was 95percent or more. Yield (8.27 g, 96percent or more);
Reference: [1] Patent: KR2015/88523, 2015, A, . Location in patent: Paragraph 0127-0130
[2] Patent: US2016/31858, 2016, A1,
  • 2
  • [ 124-04-9 ]
  • [ 10195-79-6 ]
  • [ 1071-93-8 ]
YieldReaction ConditionsOperation in experiment
96% at 100℃; for 5 h; 5.4 g (50.0 mmol) of anhydrous hydrazinium hydrazinecarboxylate and 7.3 g (50.0 mmol) of adipic acid were mixed in a mortar without a solvent for 10 minutes and stirred at 100 ° C for 5 hours.In order to confirm the structure and composition of the product formed in this process, 400 MHz NMR (Nuclear Magnetic Resonance) and elemental analysis were used.
Reference: [1] Patent: KR101542795, 2015, B1, . Location in patent: Paragraph 0093; 0094
  • 3
  • [ 124-04-9 ]
  • [ 99584-96-0 ]
Reference: [1] Angewandte Chemie - International Edition, 2012, vol. 51, # 8, p. 1835 - 1839
[2] Journal of the American Chemical Society, 2014, vol. 136, # 5, p. 1698 - 1701
[3] Journal of the American Chemical Society, 2015, vol. 137, # 10, p. 3494 - 3497
[4] Chemical Communications, 2015, vol. 51, # 70, p. 13470 - 13473
  • 4
  • [ 67-56-1 ]
  • [ 124-04-9 ]
  • [ 868-72-4 ]
YieldReaction ConditionsOperation in experiment
253 g
Stage #1: at 80℃;
Stage #2: at 80℃;
Thionyl chloride (323 g, 2.71 mol) was added in 70 ml portions over 2 h to adipic acid (197 g, 1.35 mol) heated at 80 °C in a three-neck round bottom flask equipped with a reflux condenser and a constant pressure dropping funnel. The mixture was stirred until gas evolution ceased and partial solid adipic acid still remained. An additional 100 ml of thionyl chloride was added in 7 h, and heating was continued until gas evolution ceased. Bromine (473 g, 2.96 mol) was added dropwise to the pale yellow reaction mixture over an ice bath, and a white precipitate formed during the addition. The white precipitate was collected by filtration and recrystallized from MeOH to offer 253 g of 3 as white power with a yield of 53percent.1H NMR (400 MHz, CDCl3, δ ppm): 2.00~2.05 (m, 2H), 2.28~2.35 (m, 2H), 3.80 (s, 6H), 4.24~4.26 (t, 2H).
Reference: [1] Chemistry - A European Journal, 2012, vol. 18, # 4, p. 1127 - 1141
[2] Journal of Organic Chemistry, 1972, vol. 37, p. 2418 - 2423
[3] Synthesis (Germany), 2012, vol. 44, # 11, p. 1736 - 1744
[4] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 21, p. 5855 - 5859
  • 5
  • [ 124-04-9 ]
  • [ 868-72-4 ]
Reference: [1] Tetrahedron Asymmetry, 2003, vol. 14, # 1, p. 127 - 137
[2] Journal of the American Chemical Society, 2011, vol. 133, # 46, p. 18992 - 18998
[3] Journal of the American Chemical Society, 2016, vol. 138, # 6, p. 2014 - 2020
  • 6
  • [ 124-04-9 ]
  • [ 869-10-3 ]
Reference: [1] Chemische Berichte, 1902, vol. 35, p. 2067
  • 7
  • [ 124-04-9 ]
  • [ 64-17-5 ]
  • [ 869-10-3 ]
Reference: [1] Bulletin des Societes Chimiques Belges, 1968, vol. 77, p. 579 - 585
  • 8
  • [ 124-04-9 ]
  • [ 25561-30-2 ]
  • [ 354-38-1 ]
  • [ 18105-31-2 ]
  • [ 55982-15-5 ]
Reference: [1] Environmental Science and Technology, 1998, vol. 32, # 16, p. 2357 - 2370
  • 9
  • [ 67-56-1 ]
  • [ 110-94-1 ]
  • [ 124-04-9 ]
  • [ 627-93-0 ]
  • [ 1119-40-0 ]
Reference: [1] Patent: US2009/264674, 2009, A1, . Location in patent: Page/Page column 6-7
  • 10
  • [ 67-56-1 ]
  • [ 124-04-9 ]
  • [ 1191-25-9 ]
  • [ 556-48-9 ]
  • [ 637-88-7 ]
  • [ 542-28-9 ]
  • [ 627-93-0 ]
  • [ 4547-43-7 ]
  • [ 1119-40-0 ]
  • [ 14273-92-8 ]
  • [ 931-17-9 ]
  • [ 106-65-0 ]
Reference: [1] Patent: WO2004/46072, 2004, A1, . Location in patent: Page/Page column 9-10
  • 11
  • [ 67-56-1 ]
  • [ 64-18-6 ]
  • [ 110-94-1 ]
  • [ 124-04-9 ]
  • [ 1191-25-9 ]
  • [ 13392-69-3 ]
  • [ 556-48-9 ]
  • [ 627-93-0 ]
  • [ 4547-43-7 ]
  • [ 1119-40-0 ]
  • [ 14273-92-8 ]
  • [ 931-17-9 ]
  • [ 106-65-0 ]
Reference: [1] Patent: WO2006/48170, 2006, A1, . Location in patent: Page/Page column 13
  • 12
  • [ 67-56-1 ]
  • [ 64-18-6 ]
  • [ 110-94-1 ]
  • [ 124-04-9 ]
  • [ 1191-25-9 ]
  • [ 13392-69-3 ]
  • [ 556-48-9 ]
  • [ 542-28-9 ]
  • [ 627-93-0 ]
  • [ 4547-43-7 ]
  • [ 1119-40-0 ]
  • [ 14273-92-8 ]
  • [ 931-17-9 ]
  • [ 106-65-0 ]
Reference: [1] Patent: WO2004/26798, 2004, A2, . Location in patent: Page/Page column 10
  • 13
  • [ 98-52-2 ]
  • [ 110-94-1 ]
  • [ 124-04-9 ]
  • [ 110-15-6 ]
  • [ 10347-88-3 ]
Reference: [1] Journal of applied chemistry of the USSR, 1984, vol. 57, # 10 pt 2, p. 2138 - 2142
  • 14
  • [ 124-04-9 ]
  • [ 75-65-0 ]
  • [ 52221-07-5 ]
Reference: [1] Chemistry and Physics of Lipids, 2002, vol. 119, # 1-2, p. 51 - 68
[2] Chemical Communications, 1999, # 9, p. 823 - 824
  • 15
  • [ 124-04-9 ]
  • [ 104-76-7 ]
  • [ 103-23-1 ]
Reference: [1] Asian Journal of Chemistry, 2014, vol. 26, # 17, p. 5769 - 5772
[2] Kobunshi Kagaku, 1945, vol. 2, p. 287,296[3] Chem.Abstr., 1950, p. 5144
  • 16
  • [ 108-94-1 ]
  • [ 124-04-9 ]
  • [ 693-23-2 ]
  • [ 50905-10-7 ]
  • [ 142-62-1 ]
Reference: [1] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1986, vol. 35, # 1, p. 72 - 75[2] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1986, # 1, p. 85 - 88
  • 17
  • [ 2408-01-7 ]
  • [ 124-04-9 ]
  • [ 1577-22-6 ]
  • [ 693-23-2 ]
  • [ 33053-07-5 ]
  • [ 50905-10-7 ]
  • [ 142-62-1 ]
Reference: [1] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1983, vol. 32, # 3, p. 543 - 545[2] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1983, # 3, p. 603 - 606
  • 18
  • [ 108-94-1 ]
  • [ 502-44-3 ]
  • [ 124-04-9 ]
  • [ 693-23-2 ]
  • [ 50905-10-7 ]
  • [ 32673-76-0 ]
  • [ 142-62-1 ]
Reference: [1] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1986, vol. 35, # 1, p. 72 - 75[2] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1986, # 1, p. 85 - 88
  • 19
  • [ 124-04-9 ]
  • [ 1124-13-6 ]
Reference: [1] Tetrahedron Asymmetry, 2003, vol. 14, # 1, p. 127 - 137
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