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

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2D 3D

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Quality Control of [ 21887-64-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 21887-64-9 ]

SDS Specification

Alternatived Products of [ 21887-64-9 ]

Product Details of [ 21887-64-9 ]

CAS No. :	21887-64-9	MDL No. :	MFCD00076970
Formula :	C₁₀H₂₀N₂O₄	Boiling Point :	No data available
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:
Precautionary Statements:	P261-P280	UN#:
Hazard Statements:	H317	Packing Group:
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 ]

Yield	Reaction Conditions	Operation 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

[ 21887-64-9 ] Synthesis Path-Downstream 1~2

1
[ 3177-20-6 ]
[ 21887-64-9 ]
[ 1612783-60-4 ]

Yield	Reaction Conditions	Operation in experiment
	With N-ethyl-N,N-diisopropylamine; In dichloromethane; isopropyl alcohol; at 0 - 20℃;	To a solution of 2,4-dichloropyrimidine-5-carbonyl chloride (500 mg, 2.38 mmol) in dichloromethane (30 mL) was added methanol (87.6 mg, 2.73 mmol) and diisopropylethylamine (369 mg, 2.86 mmol) at 0 °C. The resulting mixture was stirred for at 0 °C 1 h. Then the solvent was removed. The residue (412mg, 2.0 mmol) was dissolved in IPA (20 mL) followed by the addition of Z-Ormthine (465 mg, 2.0 mmol) and N,N- diisopropylethylamine (388 mg, 3.0 mmol). The resulting mixture was stirred at 0 °C for 90 min, then dichloromethane (5.0 mL) was added. The resulting mixture was stirred at 0 °C for 1.0 h and at room temperature overnight. Solvent was removed and the residue (MS m/z 403.30 [M+H]+) was dissolved in DMF (5.0 mL) and was added dropwise into a solution of 1,4-diaminobutane (1.68g, 19.1 mmol) in DMF (1.0 mL) at room temperature. The resulting mixture was heated to 45 °C for l . The solvent was removed and the residue was dissolved in ethyl acetate (35 mL) and washed with water (3x). The organic layer was dried ( a2S04), filtered and concentrated. The residue was purified on HPLC to provide (S)-5-((2-((4- aminobutyl)amino)-5-(methoxycarbonyl)pyrimidin-4-yl)amino)-2-((tert-butoxycarbonyl) amino)pentanoic acid as a semisolid (MS m/z 455.30 [M+H]+). The semisolid (595 mg, 1.31 mmol) was dissolved in DMF (150 mL), then TBTU (546.4 mg, 1.70 mmol) and DIEA (508 mg, 3.93 mmol) were added sequentially. The resulting mixture was stirred at room temperature overnight. The solvent was removed. The residue was dissolved in ethyl acetate and washed with water (3x). The organic layer was dried (Na2S04), filtered and concentrated. The residue was purified on HPLC to provide the totle compound (UNC2343A). 1H NM (400 MHz, CD3OD) S 8.42 (s, 1H), 4.08-3.99 (m, 1H), 3.90-3.84 (m, 3H), 3.59-3.47 (m, 2H), 3.46-3.31 (m, 2H), 3.28-3.21 (m, 1H), 3.09-2.95 (m, 1H), 1.90-1.52 (m, 8H), 1.51- 1.32 (m, 9H); MS m/z 437.30 [M+H]+.

Reference： [1]Patent: WO2015/157127,2015,A1 .Location in patent: Page/Page column 267-268
[2]ChemMedChem,2017,vol. 12,p. 207 - 213

2
[ 130622-08-1 ]
[ 21887-64-9 ]

Reference： [1]Journal of the American Chemical Society,2018,vol. 140,p. 7116 - 7126

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[ 21887-64-9 ]

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

Quality Control of [ 21887-64-9 ]

Related Doc. of [ 21887-64-9 ]

Product Details of [ 21887-64-9 ]

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

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 21887-64-9 ]

Application In Synthesis of [ 21887-64-9 ]

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

[ 21887-64-9 ] Synthesis Path-Downstream 1~2

Related Functional Groups of [ 21887-64-9 ]

Amino Acid Derivatives

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[ 21887-64-9 ]