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[ CAS No. 21887-64-9 ] {[proInfo.proName]}

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Chemical Structure| 21887-64-9
Chemical Structure| 21887-64-9
Structure of 21887-64-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 21887-64-9 ]

CAS No. :21887-64-9 MDL No. :MFCD00076970
Formula : C10H20N2O4 Boiling Point : -
Linear Structure Formula :C5H10N2OHOC5H8O2H InChI Key :AMPVNPYPOOQUJF-ZETCQYMHSA-N
M.W : 232.28 Pubchem ID :7018784
Synonyms :

Calculated chemistry of [ 21887-64-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 8
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 59.18
TPSA : 101.65 ?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) : -9.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.72
Log Po/w (XLOGP3) : -1.95
Log Po/w (WLOGP) : 0.7
Log Po/w (MLOGP) : 0.32
Log Po/w (SILICOS-IT) : -0.12
Consensus Log Po/w : 0.13

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.48
Solubility : 696.0 mg/ml ; 2.99 mol/l
Class : Highly soluble
Log S (Ali) : 0.34
Solubility : 505.0 mg/ml ; 2.18 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.12
Solubility : 17.7 mg/ml ; 0.0764 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.82

Safety of [ 21887-64-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280 UN#:N/A
Hazard Statements:H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 21887-64-9 ]

* 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 [ 21887-64-9 ]
  • Downstream synthetic route of [ 21887-64-9 ]

[ 21887-64-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 21887-64-9 ]
  • [ 92235-39-7 ]
YieldReaction ConditionsOperation in experiment
62% With sodium hydrogencarbonate; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate In N,N-dimethyl-formamide at 20℃; for 12 h; [00208] (S)-tert-Ruiy\ (2-Oxopiperidin-3-yl)carbamate (133) To a solution of 0 64 g (2.75 mmol) of BOC-L-ORN-OH in 275 mL of DMF at a 10 mM concentration were added 1.22 g (2.75 mmol) of BOP and 1.16 g (20.0 mmol) of sodium bicarbonate. After 12 h stirring at room temperature, the mixture was concentrated to a small volume (around 5 mL) under reduced pressure. The concentrated mixture was diluted with water and saturated sodium bicarbonate solution (1 : 1, 100 mL) and extracted with three 100- mL portions of EtOAc. The combined organic extracts were washed with 300 mL of water and 300 mL of brine, dried over Na2S04, filtered, and concentrated under reduced pressure to afford a 133 as a colorless solid: yield 0.37 g (62percent); Silica gel TLC i? 0.55 (10: 1 DCM-MeOH); Ti NMR CDCb,) δ 1.32 (s, 9H), 1.45-1.64 (m, 1H), 1.65-1.84 (m, 2H), 2.10-2.30 (m, 1H), 3.15-3.25 (m, 2H), 3.79-4.05 (m, 1H), 5.62 (br s, 1H) and 6.99 (br s, 1H); 1 C NMR (CDC13) δ 27.7, 28.2, 36.56, 36.61, 41.5, 51.0, 79.5, 156.0 and 172.3.
Reference： [1] Journal of Medicinal Chemistry, 1996, vol. 39, # 23, p. 4531 - 4536
[2] Patent: WO2016/118877, 2016, A1, . Location in patent: Paragraph 00208
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