Home Cart 0 Sign in  

[ CAS No. 623-91-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 623-91-6
Chemical Structure| 623-91-6
Structure of 623-91-6 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 623-91-6 ]

Related Doc. of [ 623-91-6 ]

Alternatived Products of [ 623-91-6 ]

Product Details of [ 623-91-6 ]

CAS No. :623-91-6 MDL No. :MFCD00064455
Formula : C8H12O4 Boiling Point : -
Linear Structure Formula :- InChI Key :IEPRKVQEAMIZSS-AATRIKPKSA-N
M.W : 172.18 Pubchem ID :638144
Synonyms :

Calculated chemistry of [ 623-91-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.67
TPSA : 52.6 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.42
Log Po/w (XLOGP3) : 0.94
Log Po/w (WLOGP) : 0.67
Log Po/w (MLOGP) : 0.84
Log Po/w (SILICOS-IT) : 0.99
Consensus Log Po/w : 1.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.1
Solubility : 13.6 mg/ml ; 0.0788 mol/l
Class : Very soluble
Log S (Ali) : -1.63
Solubility : 4.02 mg/ml ; 0.0234 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.93
Solubility : 20.3 mg/ml ; 0.118 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.34

Safety of [ 623-91-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P210-P264-P270-P273-P280-P301+P312+P330-P370+P378-P403+P235-P501 UN#:N/A
Hazard Statements:H227-H302-H401 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 623-91-6 ]

* 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 [ 623-91-6 ]
  • Downstream synthetic route of [ 623-91-6 ]

[ 623-91-6 ] Synthesis Path-Upstream   1~15

  • 1
  • [ 107-15-3 ]
  • [ 623-91-6 ]
  • [ 33422-35-4 ]
YieldReaction ConditionsOperation in experiment
79.6% at 25℃; for 12 h; To a solution of diethyl (E)-but-2- enedioate (30.2 g, 175 mmol, 28.8 mL) in i-PrOH (300 mL) was added ethane-1,2-diamine (11.0 g, 183 mmol, 12.2 mL). After stiring at 25 °C for 12 hours, the reaction mixture was concentrated under reduced pressure to dryness. The crude white solid was washed with MTBE (500 mL) and dried under vacuum to give ethyl 2-(3-oxopiperazin-2-yl)acetate (26.0 g, 140 mmol, 79.6 percent yield, 100 percent purity) as a white solid.’H NMR (400 MFIz, Chloroform-d) = 6.55 (br s, 1H), 4.15 (q,J= 6.8 Hz, 2H), 3.80-3.72 (m, 1H), 3.47 (dt,J=4.8, 11.2 Hz, 1H), 3.36- 3.22 (m, 1H), 3.18 - 3.08 (m, 1H), 3.07 - 2.95 (m, 2H), 2.76 - 2.70 (m, 1H), 1.25 (t, J= 7.2 Hz, 3H).
Reference: [1] Patent: WO2017/201161, 2017, A1, . Location in patent: Paragraph 0699
  • 2
  • [ 109-99-9 ]
  • [ 623-73-4 ]
  • [ 2434-02-8 ]
  • [ 623-91-6 ]
  • [ 141-05-9 ]
Reference: [1] Tetrahedron Letters, 1989, vol. 30, # 14, p. 1749 - 1752
  • 3
  • [ 623-91-6 ]
  • [ 2459-05-4 ]
Reference: [1] Synthetic Communications, 1997, vol. 27, # 15, p. 2651 - 2682
[2] Tetrahedron, 1995, vol. 51, # 28, p. 7715 - 7720
  • 4
  • [ 82639-48-3 ]
  • [ 623-91-6 ]
  • [ 2459-05-4 ]
  • [ 82639-46-1 ]
  • [ 110-17-8 ]
  • [ 123-25-1 ]
Reference: [1] Journal of the American Chemical Society, 1986, vol. 108, # 7, p. 1650 - 1659
  • 5
  • [ 64-17-5 ]
  • [ 110-17-8 ]
  • [ 2459-05-4 ]
  • [ 623-91-6 ]
Reference: [1] Journal of the Chemical Society, 1885, vol. 47, p. 858[2] Journal of the Chemical Society, 1887, vol. 51, p. 627
[3] Justus Liebigs Annalen der Chemie, 1872, vol. 164, p. 294
  • 6
  • [ 64-17-5 ]
  • [ 617-48-1 ]
  • [ 2459-05-4 ]
  • [ 623-91-6 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1872, vol. 164, p. 294
  • 7
  • [ 7446-08-4 ]
  • [ 123-25-1 ]
  • [ 2459-05-4 ]
  • [ 623-91-6 ]
Reference: [1] Journal of the Chemical Society, 1933, p. 393
  • 8
  • [ 623-91-6 ]
  • [ 87-91-2 ]
Reference: [1] Journal of the American Chemical Society, 1945, vol. 67, p. 486
  • 9
  • [ 75-07-0 ]
  • [ 623-91-6 ]
  • [ 1115-30-6 ]
Reference: [1] Organic and Biomolecular Chemistry, 2011, vol. 9, # 7, p. 2069 - 2071
  • 10
  • [ 7087-68-5 ]
  • [ 623-91-6 ]
  • [ 1187-74-2 ]
  • [ 123-25-1 ]
Reference: [1] Journal of Organic Chemistry, 1994, vol. 59, # 9, p. 2599 - 2603
  • 11
  • [ 623-91-6 ]
  • [ 1187-74-2 ]
  • [ 123-25-1 ]
Reference: [1] Journal of Organic Chemistry, 1994, vol. 59, # 9, p. 2599 - 2603
  • 12
  • [ 623-91-6 ]
  • [ 71-36-3 ]
  • [ 94488-93-4 ]
  • [ 105-75-9 ]
Reference: [1] Tetrahedron, 1995, vol. 51, # 28, p. 7715 - 7720
  • 13
  • [ 1774-47-6 ]
  • [ 623-91-6 ]
  • [ 710-43-0 ]
  • [ 3999-55-1 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1983, # 12, p. 2921 - 2926
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1983, # 12, p. 2921 - 2926
  • 14
  • [ 1774-47-6 ]
  • [ 623-91-6 ]
  • [ 710-43-0 ]
  • [ 3999-55-1 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1983, # 12, p. 2921 - 2926
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1983, # 12, p. 2921 - 2926
  • 15
  • [ 623-91-6 ]
  • [ 744253-37-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2004, vol. 14, # 15, p. 3869 - 3873
Same Skeleton Products
Historical Records