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[ CAS No. 2304-96-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2304-96-3
Chemical Structure| 2304-96-3
Structure of 2304-96-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2304-96-3 ]

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Product Details of [ 2304-96-3 ]

CAS No. :2304-96-3 MDL No. :MFCD00008035
Formula : C12H14N2O5 Boiling Point : -
Linear Structure Formula :- InChI Key :FUCKRCGERFLLHP-VIFPVBQESA-N
M.W : 266.25 Pubchem ID :75314
Synonyms :
Z-Asn-OH
Chemical Name :Z-Asn-OH

Calculated chemistry of [ 2304-96-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 8
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 64.6
TPSA : 118.72 ?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) : -7.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.99
Log Po/w (XLOGP3) : -0.08
Log Po/w (WLOGP) : 0.09
Log Po/w (MLOGP) : 0.14
Log Po/w (SILICOS-IT) : -0.08
Consensus Log Po/w : 0.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.15
Solubility : 19.0 mg/ml ; 0.0714 mol/l
Class : Very soluble
Log S (Ali) : -1.96
Solubility : 2.91 mg/ml ; 0.0109 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.96
Solubility : 2.91 mg/ml ; 0.0109 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.8

Safety of [ 2304-96-3 ]

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 [ 2304-96-3 ]

* 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 [ 2304-96-3 ]

[ 2304-96-3 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 2304-96-3 ]
  • [ 16741-80-3 ]
  • [ 20987-51-3 ]
  • 2
  • [ 2304-96-3 ]
  • [ 60846-91-5 ]
YieldReaction ConditionsOperation in experiment
With 1-hydroxy-pyrrolidine-2,5-dione; dicyclohexyl-carbodiimide; In DMF (N,N-dimethyl-formamide); at 80℃; for 6h; Intermediate 6; (3S)-3-(N-Cbz-Amino)azolane-2,5-dione. To a stirred solution of N(alpha)-Cbz-L-asparagine (10 g, 37.5 mmol) dissolved in DMF (50 ml) was added DCC (7.8 g, 37.5 mmol) and N-hydroxysuccinimide (4.4 g, 37.5 mmol) and the mixture was heated at 80 C for 6 h. DMF was evaporated under reduced pressure and the residue was dissolved in ethyl acetate (100 ml) and filtered to remove DCU. The filterate was washed with water (2 x 100 ml), brine (100 ml) and dried (Na2SO4). The product obtained after evaporation of the solvent was purified by silica gel column chromatography using 50 % ethyl acetate in petroleum ether to give 4.2 g of the product as white solid, mp 66-69 C; IR (KBr) 3395, 3177, 2936, 2749, 1723, 1689, 1519, 1260, 1177 cm-1; 1H NMR (300 MHz, CDC13) 5 2.81-2.89 (m, 1 H), 3.04-3.13 (m, 1 H), 4.33-4.40 (m, 1 H), 5.11 (s, 2 H), 4.63 (brs, 1 H), 7.34 (s, 5 H), 8.54 (brs, 1 H).
  • 3
  • [ 29880-22-6 ]
  • [ 4474-86-6 ]
  • [ 2304-96-3 ]
  • 4
  • [ 2304-96-3 ]
  • [ 4089-07-0 ]
  • [ 16152-92-4 ]
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