(R)-(-)-3-Carbamoymethyl-5-methylhexanoic acid CAS#: 181289-33-8 • ChemWhat中文网

(R)-(-)-3-Carbamoymethyl-5-methylhexanoic acid CAS#: 181289-33-8; 凯望编码 (ChemWhat Code): 1016635

Identification	Physical Data	Spectra
Route of Synthesis (ROS)	Safety and Hazards	Other Data

Patent Information
Patent ID	Title	Publication Date
US2014/243412	PROCESS FOR PREPARATION OF PREGABALIN	2014
US2007/293694	Processes for the preparation of R-(+)-3-(carbamoyl methyl)-5-methylhexanoic acid and salts thereof	2007
US5616793	PYRROLO[1,2-b]PYRIDAZINE DERIVATIVES	1997

Chromatographic data	Original string
LC (Liquid chromatography)
HPLC (High performance liquid chromatography)	Informative Retention time: R-Isomer:- ~ 12.7 min

Description (NMR Spectroscopy)	Nucleus (NMR Spectroscopy)	Solvents (NMR Spectroscopy)	Frequency (NMR Spectroscopy), MHz	Original Text (NMR Spectroscopy)	Comment (NMR Spectroscopy)
Chemical shifts, Spectrum	1H	dimethylsulfoxide-d6	300
Chemical shifts, Spectrum	13C	dimethylsulfoxide-d6	50
	1H	dimethylsulfoxide-d6	400	δ_H (400 MHz, DMSO-d₆): 0.81 (app d, J 6.6, 6H), 1.09 (app t, J 6.6, 2H), 1.51-1.66 (m, 1 H), 1.91-2.22 (m, 5H), 6.74 (s, 1 H), 7.27 (s, 1 H), 12.0 (br s, 1 H).	Signals given
	13C	dimethylsulfoxide-d6	100	δ_c (100 MHz, DMSO-d₆): 23.1 , 23.2, 25.0, 30.1 , 39.2, 40.2, 43.6, 173.8, 174.3.	Signals given

Description (IR Spectroscopy)	Solvent (IR Spectroscopy)	Original Text (IR Spectroscopy)
Bands	potassium bromide
in KBr	CCl4	IR (KBr) :3436.17, 1712.53, 1644.29 cm^“1.

Description (Mass Spectrometry)

spectrum

tandem mass spectrometry, spectrum

ESI (Electrospray ionisation), HRMS (High resolution mass spectrometry)

Conditions	Yield
Stage #1: (3S)-3-(2-ethoxy-2-oxoethyl)-5-methylhexanoic acid With ammonium iodide; sodium amide In tetrahydrofuran at 20℃; for 4h; Cooling with ice; Green chemistry; Stage #2: With hydrogenchloride In water pH=4 – 5; Reagent/catalyst; Solvent; Green chemistry;	86.7%
With ammonia; calcium chloride In methanol at 55 – 60℃; under 3000.3 – 3375.34 Torr; Autoclave;
With ammonia; calcium chloride In methanol at 25 – 70℃; under 375.038 – 2250.23 Torr; Autoclave;

Pictogram(s)
Signal	Warning
GHS Hazard Statements	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] Information may vary between notifications depending on impurities, additives, and other factors.
Precautionary Statement Codes	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.)

Transportation	NONH for all modes of transport
	Under the room temperature and away from light
HS Code	No data available
Storage	Under the room temperature and away from light
Shelf Life	1 year
Market Price	USD

Use Pattern

Pharmaceuticals

pregabalin intermediate for treating anxiety

pregabalin intermediate for treating epilepsy

pregabalin intermediate for treating neuropathic pain


认证生产商
Caming Pharmaceutical Ltd	http://www.caming.com/
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其他供应商
Watson International Limited	访问Watson官网

英文名	(R)-(-)-3-Carbamoymethyl-5-methylhexanoic acid CAS#: 181289-33-8
IUPAC Name	(3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoic acid
分子结构
CAS编号	181289-33-8
EINECS Number	No data available
MDL Number	MFCD09028111
Beilstein Registry Number	11747721
别名	(R)-(-)-3-(carbamoylmethyl)-5-methylhexanoic acid(3R)-3-(carbamoylmethyl)-5-methylhexa
分子式	C9H17NO3
分子量	187.239
InChI	InChI=1S/C9H17NO3/c1-6(2)3-7(4-8(10)11)5-9(12)13/h6-7H,3-5H2,1-2H3,(H2,10,11)(H,12,13)/t7-/m1/s1
InChI Key	NPDKTSLVWGFPQG-SSDOTTSWSA-N
Canonical SMILES	CC(C)CC@HCC(=O)O