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120205-48-3

120205-48-3 Structure

120205-48-3 Structure
IdentificationBack Directory
[Name]

(3R,4S,5S)-tert-butyl 3-Methoxy-5-Methyl-4-(MethylaMino)heptanoate hydroc hloride
[CAS]

120205-48-3
[Synonyms]

EOS-60618
Dil-OtBu.HCl
Dolproline intermediate1
methylaminoheptanoatehydrochloride
Dolaisoleucine Hydrochloride (DIL-HCl)
3R,4S,5S-tert-butyl 3-methoxy-5-methyl-4-
DILTIAZEM HYDROCHLORIDE;CRD401; CRD-401;CRD 401
tert-Butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate hydrochloride
(3R,4S,5S)-TERT-BUTYL 3-METHOXY-5-METHYL-4-(METHYLAMINO)HENPTANOATE HYDROCHLORIDE
(3R,4S,5S)-tert-butyl 3-Methoxy-5-Methyl-4-(MethylaMino)heptanoate hydroc hloride
tert-Butyl (3R,4S,5S)-3-methoxy-4-(N-methylamino)-5-methylheptanoate hydrochloride
2-Methyl-2-propanyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino) heptanoate hydrochloride
(3R,4S,5S)-tert-butyl 3-Methoxy-5-Methyl-4-(MethylaMino)heptanoate hydrochloride (Dil-HCl)
(3R,4S,5S)-tert-butyl 3-Methoxy-5-Methyl-4-(MethylaMino)heptanoate hydroc hloride USP/EP/BP
2-Methyl-2-propanyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino) heptanoate hydrochloride (1:1)
(3R,4S,5S)-3-Methoxy-5-methyl-4-(methylamino)heptanoic Acid 1,1-Dimethylethyl Ester Hydrochloride
[Molecular Formula]

C14H30ClNO3
[MDL Number]

MFCD19688575
[MOL File]

120205-48-3.mol
[Molecular Weight]

296
Chemical PropertiesBack Directory
[storage temp. ]

Inert atmosphere,Room Temperature
[form ]

Solid
[color ]

White to off-white
[InChI]

InChI=1/C14H29NO3.ClH/c1-8-10(2)13(15-6)11(17-7)9-12(16)18-14(3,4)5;/h10-11,13,15H,8-9H2,1-7H3;1H/t10-,11+,13-;/s3
[InChIKey]

JRXGCIIOQALIMZ-IPYRWZCONA-N
[SMILES]

[C@H](NC)([C@@H](C)CC)[C@H](OC)CC(=O)OC(C)(C)C.Cl |&1:0,3,7,r|
[CAS DataBase Reference]

120205-48-3
Safety DataBack Directory
[Symbol(GHS) ]


GHS07
[Signal word ]

Warning
[Hazard statements ]

H302-H315-H319-H335
[Precautionary statements ]

P261-P305+P351+P338
Hazard InformationBack Directory
[Uses]

(3R,4S,5S)-3-Methoxy-5-methyl-4-(methylamino)heptanoic Acid 1,1-Dimethylethyl Ester is an β-methoxy-γ-amino acid component of dolastatin 10, an antineoplastic agent.
[Synthesis]

PCUHBNWYHLQSBO-HQRMLTQVSA-N

120205-58-5

(3R,4S,5S)-tert-butyl 3-Methoxy-5-Methyl-4-(MethylaMino)heptanoate hydroc hloride

120205-48-3

General Procedure:(3R,4S,5S)-tert-butyl 4-(((benzyloxy)carbonyl)(methyl)amino)-3-methoxy-5-methylheptanoate (13.37 g, 33.98 mmol, 1 eq.) was dissolved in methanol (134 mL, 0.1 M), concentrated hydrochloric acid (3.1 mL, 37.4 mmol, 1.1 eq.) was added, and 10% palladium carbon (50% wet, 0.1 wt%, 1.34 g, 3.40 mmol). The reaction mixture was hydrogenated under 45 psi hydrogen pressure for 3 hours. Upon completion of the reaction, the hydrogen was replaced with nitrogen, the catalyst was removed by filtration through diatomaceous earth, and the filtrate was concentrated under reduced pressure to afford tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate hydrochloride (9.20 g, 92% yield) as a white solid. The product was characterized by 1H NMR (400 MHz, CDCl3): δ 9.65 (br s, 1H), 8.97 (br s, 1H), 3.98-4.04 (m, 1H), 3.40 (s, 3H), 3.06-3.13 (br m, 1H), 2.82 (br dd, J=6,5 Hz, 3H), 2.74-2.80 (m 1H), 2.68 (dd, half of ABX mode, J=16.3,4.2 Hz, 1H), 2.00-2.10 (br m, 1H), 1.73-1.84 (m, 1H), 1.46 (s, 9H), 1.38-1.45 (m, 1H), 1.13 (d, J=7.0 Hz, 3H), 0.99 (t, J= 7.4 Hz, 3H).

[References]

[1] Patent: WO2013/72813, 2013, A2. Location in patent: Page/Page column 117
Spectrum DetailBack Directory
[Spectrum Detail]

(3R,4S,5S)-tert-butyl 3-Methoxy-5-Methyl-4-(MethylaMino)heptanoate hydroc hloride(120205-48-3)1HNMR
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