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[ CAS No. 97-65-4 ] {[proInfo.proName]}

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Chemical Structure| 97-65-4
Chemical Structure| 97-65-4
Structure of 97-65-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 97-65-4 ]

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Product Details of [ 97-65-4 ]

CAS No. :97-65-4 MDL No. :MFCD00004260
Formula : C5H6O4 Boiling Point : -
Linear Structure Formula :HO2CC(CH2)CH2CO2H InChI Key :LVHBHZANLOWSRM-UHFFFAOYSA-N
M.W : 130.10 Pubchem ID :811
Synonyms :
Methylenesuccinic acid
Chemical Name :2-Methylenesuccinic acid

Calculated chemistry of [ 97-65-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.2
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 29.22
TPSA : 74.6 ?2

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) : -7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.49
Log Po/w (XLOGP3) : -0.15
Log Po/w (WLOGP) : 0.1
Log Po/w (MLOGP) : -0.23
Log Po/w (SILICOS-IT) : -0.46
Consensus Log Po/w : -0.05

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -0.35
Solubility : 57.6 mg/ml ; 0.442 mol/l
Class : Very soluble
Log S (Ali) : -0.96
Solubility : 14.2 mg/ml ; 0.109 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.56
Solubility : 471.0 mg/ml ; 3.62 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.0

Safety of [ 97-65-4 ]

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

Application In Synthesis of [ 97-65-4 ]

* 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.

  • Downstream synthetic route of [ 97-65-4 ]

[ 97-65-4 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 151-50-8 ]
  • [ 6127-92-0 ]
  • [ 97-65-4 ]
  • [ 99-14-9 ]
  • 2
  • [ 97-65-4 ]
  • sulfuric acid containing alcohol [ No CAS ]
  • [ 99-14-9 ]
  • 3
  • [ 97-65-4 ]
  • [ 199174-24-8 ]
  • 4
  • [ 97-65-4 ]
  • [ 2848-01-3 ]
  • 3-[(2,3-dicarboxypropyl)diphenylphosphonio]propanoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
84.2% In ethyl acetate; A solution of itaconic acid (2c) (0.15 g, 0.0012 mol) in ethylacetate (3 mL) was added dropwise to a solution of acid 1 (0.3 g,0.0012 mol) in ethyl acetate (5 mL) with continuous stirring.The reaction reached completion within several minutes to forma white precipitate of 3b. The precipitate was filtered on a Shottfunnel, washed with diethyl ether, and dried in vacuo. The product 3b is well soluble in water and ethanol, poorly soluble inacetonitrile, m.p. 122 C (from acetonitrile). The yield was 0.379g (84.2%). IR (Nujol), ν/cm-1: 1550 (COO-); 1700 (COOH).1H NMR (D2O), δ: 2.43-2.57 (m, 2 H, PCH2CH2; 1 H,CHCH2); 2.58-2.78 (m, 2 H, CHCH2); 2.43-2.57 (m, 2 H,PCH2); 7.53-7.80 (m, 10 H, Ar). 13C NMR, δ: 17.18 (d,PCH2CH2, 1JP,C = 54.3 Hz); 22.7 (d, PCH2CH, 1JP,C = 52.3 Hz);26.7 (d, PCH2CH2, 2JP,C = 1.3 Hz); 37.07 (s, PCH2CHCH2);37.98 (d, PCH2CH, 2JP,C = 12.8 Hz); 116.23 (d, Cipso, 1JP,C == 84.7 Hz); 130.05 (d, Co, 2JP,C = 12.4 Hz); 133.57 (d, Cm,3JP,C = 9.6 Hz); 135.30 (d, Cp, 4JP,C = 2.5 Hz); 175.05-175.35(m, 2 C(O)O); 176.78 (d, C(O)O, 4JP,C = 3.1 Hz). 31P NMR,δ: 27.0. Found (%): C, 60.99; H, 5.70; P, 7.98. C20H21O6P. Calculated (%): C, 61.86; H, 5.41; P, 7.99.
  • 5
  • [ 77-92-9 ]
  • [ 97-65-4 ]
  • [ 99-14-9 ]
  • 6
  • [ 97-65-4 ]
  • [ 486460-21-3 ]
  • C11H11F3N4O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
89.1% With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane; at 20℃; for 8h; The compound of formula 7 (1.3 g, 0.01 mol) was reacted withCompound 9 (1.9 g, 0.01 mol) was added to a 50 ml two-necked flask,Join20 ml of methylene chloride,Added HOBt at -10-10 (1.49,0.011mol) andEDC.HCl (2.9 g, 0.015 mol) The reaction mixture was stirred at room temperature for 8 hours,After completion of the reaction, 15 mL of aqueous NaHCO3 solution was added and the organic phase was saturatedWashed with brine, dried over anhydrous sodium sulfate, concentrated, purified by column chromatography,To give 2.67 g of the compound of formula b,The yield was 89.1%.
  • 7
  • [ 97-65-4 ]
  • [ 23156-27-6 ]
  • 1-(2,6-difluoro-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid [ No CAS ]
  • 8
  • [ 97-65-4 ]
  • [ 23156-27-6 ]
  • methyl 1-(2,6-difluoro-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate [ No CAS ]
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