[ CAS No. 6306-52-1 ] {[proInfo.proName]}

Name: 6306-52-1|H-Val-OMe.HCl|97%
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SKU: A258477
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2D 3D

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Quality Control of [ 6306-52-1 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 6306-52-1 ]

Product Details of [ 6306-52-1 ]

CAS No. :	6306-52-1	MDL No. :	MFCD00012497
Formula :	C₆H₁₄ClNO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KUGLDBMQKZTXPW-JEDNCBNOSA-N
M.W :	167.63	Pubchem ID :	111190
Synonyms :	H-Val-OMe.HCl

Calculated chemistry of [ 6306-52-1 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.91
TPSA :	52.32 Å²

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) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.37
Log Po/w (WLOGP) :	0.94
Log Po/w (MLOGP) :	0.75
Log Po/w (SILICOS-IT) :	0.0
Consensus Log Po/w :	0.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.54
Solubility :	4.79 mg/ml ; 0.0285 mol/l
Class :	Very soluble
Log S (Ali) :	-2.07
Solubility :	1.42 mg/ml ; 0.00848 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.43
Solubility :	61.9 mg/ml ; 0.369 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

Safety of [ 6306-52-1 ]

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 [ 6306-52-1 ]

* 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 [ 6306-52-1 ]
Downstream synthetic route of [ 6306-52-1 ]

[ 6306-52-1 ] Synthesis Path-Upstream 1~6

1
[ 6306-52-1 ]
[ 501-53-1 ]
[ 13139-28-1 ]

Reference： [1] Justus Liebigs Annalen der Chemie, 1966, vol. 695, p. 217 - 225

2
[ 67-56-1 ]
[ 1447695-69-3 ]
[ 39994-75-7 ]
[ 6306-52-1 ]
[ 60667-85-8 ]
[ 18598-74-8 ]
[ 18598-63-5 ]
[ 2133-40-6 ]

Reference： [1] Journal of Natural Products, 2013, vol. 76, # 7, p. 1388 - 1391

3
[ 67-56-1 ]
[ 1447695-69-3 ]
[ 39994-75-7 ]
[ 6306-52-1 ]
[ 60667-85-8 ]
[ 18598-74-8 ]
[ 18598-63-5 ]
[ 2133-40-6 ]

Reference： [1] Journal of Natural Products, 2013, vol. 76, # 7, p. 1388 - 1391

4
[ 67-56-1 ]
[ 1447695-69-3 ]
[ 39994-75-7 ]
[ 6306-52-1 ]
[ 60667-85-8 ]
[ 18598-74-8 ]
[ 18598-63-5 ]
[ 2133-40-6 ]

Reference： [1] Journal of Natural Products, 2013, vol. 76, # 7, p. 1388 - 1391

5
[ 6306-52-1 ]
[ 3014-80-0 ]

Reference： [1] Journal fur Praktische Chemie - Chemiker - Zeitung, 1996, vol. 338, # 3, p. 251 - 256

6
[ 6306-52-1 ]
[ 154212-61-0 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 3, p. 989 - 994

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Yield	Reaction Conditions	Operation in experiment
72%	With triethylamine In dichloromethane at 0 - 25℃; for 20h;
	With pyridine; sodium acetate
	With triethylamine In dichloromethane at 0℃; for 18h;

Yield	Reaction Conditions	Operation in experiment
99%	With Sodium hydrogenocarbonate In tetrahydrofuran; methanol at 20℃; for 20h;
96%	With Sodium hydrogenocarbonate In tetrahydrofuran; methanol at 0 - 20℃; Inert atmosphere;
94%	With Sodium hydrogenocarbonate In tetrahydrofuran; methanol at 0 - 20℃; for 20h; Inert atmosphere;

93.8%	With Sodium hydrogenocarbonate In tetrahydrofuran; methanol at 0 - 20℃; for 20h; Inert atmosphere;
92%	With Sodium hydrogenocarbonate In tetrahydrofuran; methanol at 0 - 20℃; Inert atmosphere;
92%	With Sodium hydrogenocarbonate In tetrahydrofuran; methanol at 0 - 20℃; Inert atmosphere;
75%	With Sodium hydrogenocarbonate In tetrahydrofuran; methanol Inert atmosphere;
71.44%	With triethylamine In dichloromethane at 0 - 20℃; for 5.5h;	92.1 1. Preparation of compound 2. To a solution of compound 1 (70.00 g, 417.59 mmol HC1) in DCM (300 mL) was added Et3N (126.77 g, 1.25 mol), then the mixture was cooled to 0 °C and slowly added (Boc)20 (136.71 g, 626.39 mmol) (a solution in DCM (200 mL)) over 0.5 hr. The mixture was stirred at 20 °C for 5 hr. TLC showed the starting material was consumed and one major spot was detected. The resulting mixture was filtered, solid removed, and then the organic solvent was concentrated under reduced pressure to give a residue. The residue was purified by column chromatography (Si02, Petroleum ether: Ethyl acetate = 100:1 to 5:1). Compound 2 was obtained as a colorless oil (69.00 g, 71.44%). ‘HNMR (400 MHz, CHLOROFORM-d) = 5.01 (br d, J=7.9 Hz, 1H), 4.20 (br dd, J=4.7, 8.9 Hz, 1H), 3.75 - 3.63 (m, 3H), 2.20 - 2.00 (m, 1H), 1.49 - 1.33 (m, 9H), 0.93 (d, J=6.8 Hz, 3H), 0.87 (d, J=6.8 Hz, 3H). TLC (Petroleum ether / Ethyl acetate = 5: 1) Rf= 0.60.
	Yield given;
	With Sodium hydrogenocarbonate In tetrahydrofuran; methanol for 20h; Ambient temperature;
	With triethylamine In chloroform at 20℃;
	With Sodium hydrogenocarbonate In ethanol at 20℃; for 48h;	4.5.11. (S)-6,6-Dimethyl-2-phenyl-5-isopropyl-5,6-dihydrooxazolo[2,3-c][1,2,4]triazol-2-ium tetrafluoroborate 51 To a suspension of (S)-valine methyl ester hydrochloride (20.0 g, 119 mmol) in EtOH (60 mL) was added NaHCO3 (26.1 g, 310 mmol) and Boc2O (29.6 g, 136 mmol). The mixture was stirred for 48 h at ambient temperature then the colourless suspension was filtered through Celite and the filtrate concentrated in vacuo to afford the carbamate product as a pale yellow oil (27.5 g, quantitative) which was used without further purification. inlMMLBox (c 0.5, AcOH), lit.47 -6.3 (c 1, AcOH); δH (400 MHz, CDCl3) 5.05 (1H, d, J 8.7, CHNH), 4.17 (1H, ABX, JXA 8.7, JXB 4.8, CHNH), 3.68 (3H, s, OCH3), 2.16-1.98 (1H, m, CHMe2), 1.51-1.34 (9H, m OC(CH3)3), 0.90 (3H, d, J 6.9, CH(CH3)A) and 0.85 (3H, d, J 6.9, CH(CH3)B). Data are in accordance with the literature.47
	With triethylamine In methanol at 25℃; for 2h;	B.B3 L- Valine methylester hydrochloride (50 g, 0.30 mol) and 200 g of methanol were added to a vessel. Triethylamine (37.5 ml, 0.27 mol) was charged and the reaction temperature was kept at <25 °C. Then di-tert-butyl dicarbonate (68.3 g, 0.31 mol) was charged. After that, triethylamine (63.7 ml, 0.46 mol) was charged dropwise, while controlling the reaction temperature at <25 °C. The mixture was stirred at 25 °C for 2 hrs until TLC showed no remaining starting material. Thereafter methanol was removed under reduced pressure. Methyl isobutyl ether (200 ml) was charged, followed by addition of water (150 ml) and then the mixture was stirred for 30 min. The layers were separated, the aqueous phase was extracted with methyl tert-butylether (100 ml). The combined organic phases were washed with NaCl solution (150 ml), dried with Na2S04 (10 g), then filtered, and the filtrate was concentrated under reduced pressure until dryness. Boc-L- valine methylester (74.5 g) was obtained as crude product which could directly be used for the subsequent reaction. .
29 g	With triethylamine In dichloromethane at 20℃; for 17h; Inert atmosphere;
	With Sodium hydrogenocarbonate In tetrahydrofuran; methanol at 0 - 20℃; for 20h;
	With triethylamine In methanol; dichloromethane at 0 - 20℃; for 19h;
	With triethylamine

Yield	Reaction Conditions	Operation in experiment
75%	With 4-methyl-morpholine In chloroform
75%	With 4-methyl-morpholine In chloroform

[ CAS No. 6306-52-1 ] {[proInfo.proName]}

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