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[ CAS No. 1121-13-7 ] {[proInfo.proName]}

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Chemical Structure| 1121-13-7
Chemical Structure| 1121-13-7
Structure of 1121-13-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1121-13-7 ]

CAS No. :1121-13-7 MDL No. :MFCD06638027
Formula : C3H2N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :LLLMLGQOFWRRTH-UHFFFAOYSA-N
M.W : 114.06 Pubchem ID :11332437
Synonyms :

Calculated chemistry of [ 1121-13-7 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 25.32
TPSA : 71.85 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) : -6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.75
Log Po/w (XLOGP3) : 0.2
Log Po/w (WLOGP) : 0.58
Log Po/w (MLOGP) : -1.62
Log Po/w (SILICOS-IT) : -0.99
Consensus Log Po/w : -0.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.07
Solubility : 9.72 mg/ml ; 0.0852 mol/l
Class : Very soluble
Log S (Ali) : -1.27
Solubility : 6.16 mg/ml ; 0.054 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.56
Solubility : 31.2 mg/ml ; 0.274 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.47

Safety of [ 1121-13-7 ]

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 [ 1121-13-7 ]

* 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 [ 1121-13-7 ]
  • Downstream synthetic route of [ 1121-13-7 ]

[ 1121-13-7 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 288-14-2 ]
  • [ 1121-13-7 ]
YieldReaction ConditionsOperation in experiment
44% at 25 - 30℃; To the solution of 4a (Ig, 14.5mmol) in trifluoroacetic anhydride (7mL, 50.7mmol) was added ammonium nitrate (1.8g, 22.5mmol) in 0.3g each portion, keeping the reaction temperature between 25-3O0C. After the addition was complete, the mixture was poured into ice water and extracted with DCM (15mLx4). The extract was washed with water and the aqueous layer was extracted with DCM. The combined DCM extract was dried over MgSO4, filtered and concentrated to give a yellow green oil. The oil was triturated by hexane (cooled to 50C) to provide a solid which was filtered to provide 4b (0.72g, 44percent).
Reference: [1] Journal of Organic Chemistry, 1987, vol. 52, # 13, p. 2714 - 2726
[2] Helvetica Chimica Acta, 1989, vol. 72, p. 556 - 569
[3] Patent: WO2009/154769, 2009, A1, . Location in patent: Page/Page column 37-38
[4] Zhurnal Obshchei Khimii, 1959, vol. 29, p. 535,538; engl. Ausg. S. 533
[5] Patent: WO2011/38572, 2011, A1, . Location in patent: Page/Page column 76
  • 2
  • [ 181294-57-5 ]
  • [ 1121-13-7 ]
Reference: [1] Journal of Organic Chemistry, 2004, vol. 69, # 24, p. 8382 - 8386
  • 3
  • [ 1121-13-7 ]
  • [ 108511-97-3 ]
Reference: [1] Journal of Organic Chemistry, 1987, vol. 52, # 13, p. 2714 - 2726
[2] Patent: WO2011/38572, 2011, A1, . Location in patent: Page/Page column 76
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