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[ CAS No. 35309-35-4 ] {[proInfo.proName]}

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Chemical Structure| 35309-35-4
Chemical Structure| 35309-35-4
Structure of 35309-35-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 35309-35-4 ]

CAS No. :35309-35-4 MDL No. :MFCD08275678
Formula : C6H9NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :FJRTVLWHONLTLA-UHFFFAOYSA-N
M.W : 143.14 Pubchem ID :13118117
Synonyms :

Calculated chemistry of [ 35309-35-4 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.04
TPSA : 55.4 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) : -7.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.27
Log Po/w (XLOGP3) : -0.89
Log Po/w (WLOGP) : -1.09
Log Po/w (MLOGP) : -0.55
Log Po/w (SILICOS-IT) : 0.34
Consensus Log Po/w : -0.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.03
Solubility : 132.0 mg/ml ; 0.923 mol/l
Class : Very soluble
Log S (Ali) : 0.21
Solubility : 232.0 mg/ml ; 1.62 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.75
Solubility : 25.4 mg/ml ; 0.177 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.98

Safety of [ 35309-35-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 35309-35-4 ]

* 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 [ 35309-35-4 ]
  • Downstream synthetic route of [ 35309-35-4 ]

[ 35309-35-4 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 1461706-59-1 ]
  • [ 35309-35-4 ]
YieldReaction ConditionsOperation in experiment
100% With 5%-palladium/activated carbon; hydrogen In methanol at 50℃; for 24 h; Autoclave; Inert atmosphere an autoclave was charged with 12 (51.0 g, 0.205 mol), 10percent Pd-C (9.0 g) and MeOH (400 mL). The mixture was stirred vigorously at 50 atm of hydrogen at 50 °C for 24 h. The suspension was filtered, and the slurry of catalyst was washed with MeOH (2 × 100 mL). The filtrate was evaporated to dryness in vacuo and the product 7 (29.2 g, 100percent) was obtained as colourless oil, which crystallized upon standing. Mp 55–58 °C (lit.10b 61–62 °C). MS (m/z, CI): 287 (M2H+), 144 (MH+). Anal. Calcd for C6H9NO3 C 50.35, H 6.34, N 9.79. Found C 50.13, H 6.47, N 10.02. 1H NMR (500 MHz, DMSO-d6) δ 7.67 (s, 1H), 3.64 (s, 3H), 3.46 (t, J = 11.1 Hz, 1H), 3.39–3.31 (m, 2H), 2.43 – 2.28 (m, 2H). 13C NMR (126 MHz, DMSO-d6) δ 175.4, 174.0, 52.4, 44.0, 38.4, 33.4.
Reference: [1] Tetrahedron Letters, 2014, vol. 55, # 22, p. 3312 - 3315
  • 2
  • [ 617-52-7 ]
  • [ 35309-35-4 ]
YieldReaction ConditionsOperation in experiment
92% With (1S)-10-camphorsulfonic acid; ammonium acetate In methanol at 50℃; for 5 h; Molecular sieve; Large scale Dimethyl itaconate 4Kg,Camphorsulfonic acid 580 g,4A molecular sieve 50g and methanol 20L into the reactor,Adding 5.8 Kg of ammonium acetate,And then raised to 50 ° C for 5 hours.Add water quenching reaction,Ethyl acetate extraction,The organic phase was washed with saturated aqueous sodium bicarbonate,Saturated brine washing,The organic phase was concentrated to give a pale yellow oily liquid,5-oxo-3-pyrrolidinecarboxylic acid methyl ester 3.3 kg,Yield 92percent.
Reference: [1] Patent: CN106588738, 2017, A, . Location in patent: Paragraph 0032; 0033; 0038; 0043
[2] Tetrahedron Asymmetry, 2001, vol. 12, # 23, p. 3241 - 3249
  • 3
  • [ 624-48-6 ]
  • [ 35309-35-4 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1986, vol. 59, p. 2537 - 2546
  • 4
  • [ 108303-96-4 ]
  • [ 35309-35-4 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1986, vol. 59, p. 2537 - 2546
  • 5
  • [ 7268-43-1 ]
  • [ 18107-18-1 ]
  • [ 35309-35-4 ]
Reference: [1] Organic Letters, 2008, vol. 10, # 23, p. 5353 - 5356
  • 6
  • [ 97-65-4 ]
  • [ 35309-35-4 ]
Reference: [1] Tetrahedron Letters, 2014, vol. 55, # 22, p. 3312 - 3315
  • 7
  • [ 99940-64-4 ]
  • [ 35309-35-4 ]
Reference: [1] Tetrahedron Letters, 2014, vol. 55, # 22, p. 3312 - 3315
  • 8
  • [ 35309-35-4 ]
  • [ 114214-69-6 ]
Reference: [1] Patent: CN106588738, 2017, A,
  • 9
  • [ 35309-35-4 ]
  • [ 59379-02-1 ]
Reference: [1] Patent: CN106588738, 2017, A,
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