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Isovaline,methylester,hydrochloride (1:1)
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Name

Isovaline,methylester,hydrochloride (1:1)

 EINECS N/A
CAS No. 156032-14-3 Density N/A
PSA 52.32000 LogP 1.78910
Solubility N/A Melting Point N/A
Formula C6H13NO2.ClH Boiling Point N/A
Molecular Weight 167.636 Flash Point N/A
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 156032-14-3 (2-AMINO-2-METHYL-BUTYRIC ACID METHYL ESTER HYDROCHLORIDE) Hazard Symbols N/A
Synonyms

DL-Isovaline,methyl ester, hydrochloride;Isovaline, methyl ester, hydrochloride (9CI);2-Amino-2-methylbutyric acid methyl ester hydrochloride;

 

Isovaline,methylester,hydrochloride (1:1) Synthetic route

15030-72-5

Z-Aib-OH

156032-14-3

(±)-2-methyl-2-aminobutanoic acid methyl ester hydrochloride

156032-15-4

Z-Aib-DL-Iva-OMe

Conditions
ConditionsYield
With benzotriazol-1-ol; triethylamine; dicyclohexyl-carbodiimide In N,N-dimethyl-formamide for 48h; Ambient temperature;93%
156032-14-3

(±)-2-methyl-2-aminobutanoic acid methyl ester hydrochloride

610-14-0

2-nitrobenzyl chloride

1444223-97-5

methyl 2-methyl-2-(2-nitrobenzamido)butanoate

Conditions
ConditionsYield
With N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 4h;83%
327-78-6

4-chloro-3-(trifluoromethyl)phenyl isocyanate

156032-14-3

(±)-2-methyl-2-aminobutanoic acid methyl ester hydrochloride

2-<3-(4-Chlor-α,α,α-trifluor-m-tolyl)ureido>-2-methylbuttersaeuremethylester

Conditions
ConditionsYield
With sodium carbonate In tetrahydrofuran for 18h; Heating;1.8 g
156032-14-3

(±)-2-methyl-2-aminobutanoic acid methyl ester hydrochloride

1000922-63-3

2-methyl-2-{[1-(2-phenoxy-ethoxy)-naphthalene-2-carbonyl]-amino}-butyric acid methyl ester

Conditions
ConditionsYield
Stage #1: 1-(2-phenoxy-ethoxy)-naphthalene-2-carboxylic acid With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 0℃; for 0.5h;
Stage #2: (±)-2-methyl-2-aminobutanoic acid methyl ester hydrochloride In N,N-dimethyl-formamide at 0 - 20℃; for 16h;
156032-14-3

(±)-2-methyl-2-aminobutanoic acid methyl ester hydrochloride

HCl*H-Aib-DL-Iva-OMe

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 93 percent / 1-hydroxybenzotriazole (HOBt), N,N'-dicyclohexylcarbodiimide (DCC), Et3N / dimethylformamide / 48 h / Ambient temperature
2: 98 percent / 1 N aq. HCl, H2 / 10percent Pd/C / methanol
View Scheme
156032-14-3

(±)-2-methyl-2-aminobutanoic acid methyl ester hydrochloride

156032-17-6

Z-Val-Aib-DL-Iva-OMe

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 93 percent / 1-hydroxybenzotriazole (HOBt), N,N'-dicyclohexylcarbodiimide (DCC), Et3N / dimethylformamide / 48 h / Ambient temperature
2: 98 percent / 1 N aq. HCl, H2 / 10percent Pd/C / methanol
3: 75 percent / 1-hydroxybenzotriazole (HOBt), N,N'-dicyclohexylcarbodiimide (DCC), Et3N / dimethylformamide / 48 h / Ambient temperature
View Scheme
156032-14-3

(±)-2-methyl-2-aminobutanoic acid methyl ester hydrochloride

HCl*H-Val-Aib-DL-Iva-OMe

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: 93 percent / 1-hydroxybenzotriazole (HOBt), N,N'-dicyclohexylcarbodiimide (DCC), Et3N / dimethylformamide / 48 h / Ambient temperature
2: 98 percent / 1 N aq. HCl, H2 / 10percent Pd/C / methanol
3: 75 percent / 1-hydroxybenzotriazole (HOBt), N,N'-dicyclohexylcarbodiimide (DCC), Et3N / dimethylformamide / 48 h / Ambient temperature
4: 93 percent / 1 N aq. HCl, H2 / 10percent Pd/C / methanol
View Scheme
156032-14-3

(±)-2-methyl-2-aminobutanoic acid methyl ester hydrochloride

156032-19-8

Z-Pro-Val-Aib-DL-Iva-OMe

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1: 93 percent / 1-hydroxybenzotriazole (HOBt), N,N'-dicyclohexylcarbodiimide (DCC), Et3N / dimethylformamide / 48 h / Ambient temperature
2: 98 percent / 1 N aq. HCl, H2 / 10percent Pd/C / methanol
3: 75 percent / 1-hydroxybenzotriazole (HOBt), N,N'-dicyclohexylcarbodiimide (DCC), Et3N / dimethylformamide / 48 h / Ambient temperature
4: 93 percent / 1 N aq. HCl, H2 / 10percent Pd/C / methanol
5: 79 percent / 1-hydroxybenzotriazole (HOBt), N,N'-dicyclohexylcarbodiimide (DCC), Et3N / dimethylformamide / 48 h / Ambient temperature
View Scheme
156032-14-3

(±)-2-methyl-2-aminobutanoic acid methyl ester hydrochloride

156032-20-1

Z-Pro-Val-Aib-DL-Iva-OH

Conditions
ConditionsYield
Multi-step reaction with 6 steps
1: 93 percent / 1-hydroxybenzotriazole (HOBt), N,N'-dicyclohexylcarbodiimide (DCC), Et3N / dimethylformamide / 48 h / Ambient temperature
2: 98 percent / 1 N aq. HCl, H2 / 10percent Pd/C / methanol
3: 75 percent / 1-hydroxybenzotriazole (HOBt), N,N'-dicyclohexylcarbodiimide (DCC), Et3N / dimethylformamide / 48 h / Ambient temperature
4: 93 percent / 1 N aq. HCl, H2 / 10percent Pd/C / methanol
5: 79 percent / 1-hydroxybenzotriazole (HOBt), N,N'-dicyclohexylcarbodiimide (DCC), Et3N / dimethylformamide / 48 h / Ambient temperature
6: 77 percent / NaOH / methanol
View Scheme
156032-14-3

(±)-2-methyl-2-aminobutanoic acid methyl ester hydrochloride

H-Pro-Val-Aib-DL-Iva-Gln-Gln-Lol

Conditions
ConditionsYield
Multi-step reaction with 8 steps
1: 93 percent / 1-hydroxybenzotriazole (HOBt), N,N'-dicyclohexylcarbodiimide (DCC), Et3N / dimethylformamide / 48 h / Ambient temperature
2: 98 percent / 1 N aq. HCl, H2 / 10percent Pd/C / methanol
3: 75 percent / 1-hydroxybenzotriazole (HOBt), N,N'-dicyclohexylcarbodiimide (DCC), Et3N / dimethylformamide / 48 h / Ambient temperature
4: 93 percent / 1 N aq. HCl, H2 / 10percent Pd/C / methanol
5: 79 percent / 1-hydroxybenzotriazole (HOBt), N,N'-dicyclohexylcarbodiimide (DCC), Et3N / dimethylformamide / 48 h / Ambient temperature
6: 77 percent / NaOH / methanol
7: 61 percent / 1-hydroxybenzotriazole (HOBt), N,N'-dicyclohexylcarbodiimide (DCC), Et3N / dimethylformamide / 24 h / Ambient temperature
8: 94.3 percent / H2 / 10percent Pd/C / methanol
View Scheme

Isovaline,methylester,hydrochloride (1:1) Specification

The CAS registry number of Isovaline,methylester,hydrochloride (1:1) is 156032-14-3. The IUPAC name is methyl 2-amino-2-methylbutanoate hydrochloride. In addition, the molecular formula is C6H13NO2.ClH and the molecular weight is 167.63. It should be stored in a cool and dry place.

Physical properties about this chemical are: (1)H-Bond Donor: 2; (2)H-Bond Acceptor: 3; (3)Rotatable Bond Count: 3; (4)Exact Mass: 167.071306; (5)MonoIsotopic Mass: 167.071306; (6)Topological Polar Surface Area: 52.3; (7)Heavy Atom Count: 10; (8)Complexity: 114; (9)Undefined Atom StereoCenter Count: 1; (10)Covalently-Bonded Unit Count: 2.

You can still convert the following datas into molecular structure:
(1)SMILES: CCC(C)(C(=O)OC)N.Cl
(2)InChI: InChI=1/C6H13NO2.ClH/c1-4-6(2,7)5(8)9-3;/h4,7H2,1-3H3;1H
(3)InChIKey: HVPPPARGXDTDEY-UHFFFAOYAZ

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