CAS No.16652-76-9,L-Valine benzyl ester 4-toluenesulfonate Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	16652-76-9
Name:	L-Valine benzyl ester 4-toluenesulfonate
Article Data:	9

Formula:	C₁₂H₁₇NO₂^.C₇H₈O₃S
Molecular Weight:	379.477
Synonyms:	O-Benzyl-L-valine toluene-p-sulphonate;Val-OBzl·TosOH;Val.obzl.tos;H-Val-OBzl·Tos;H-Val-OBzl.Tos;
EINECS:	240-702-6
Melting Point:	160-162 °C
Boiling Point:	285.5 °C at 760 mmHg
Flash Point:	143.7 °C
Appearance:	Crystalline
Safety:	22-24/25
PSA:	115.07000
LogP:	4.73590

Synthetic route

: 104-15-4
toluene-4-sulfonic acid

: 138892-14-5
(S)-2-(Benzhydrylidene-amino)-3-methyl-butyric acid benzyl ester

: 16652-76-9
L-valine benzyl ester p-toluenesulfonate salt

Conditions

Conditions	Yield
In water; acetonitrile Ambient temperature;	99%

: 72-18-4
L-valine

: 104-15-4
toluene-4-sulfonic acid

: 100-51-6
benzyl alcohol

: 16652-76-9
L-valine benzyl ester p-toluenesulfonate salt

Conditions

Conditions	Yield
In toluene for 5h; Reflux;	91%
In benzene Heating;	90%
In cyclohexane; water for 4h; Dean-Stark; Reflux;	88%
In benzene for 23h; Reflux;
In water; toluene for 24h; Reflux; Dean-Stark;

...Expand

: 4070-48-8
L-Valine methyl ester

: 16652-76-9
L-valine benzyl ester p-toluenesulfonate salt

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 87 percent 2: 1) 20percent aq.NaOH, Bu4NHSO4 / 1) MeCN, r.t., 16 h, 2) CH2Cl2, r.t., 6 h 3: 99 percent / acetonitrile; H2O / Ambient temperature View Scheme

: 138892-08-7
Methyl N-(diphenylmethylene)-L-valinate

: 16652-76-9
L-valine benzyl ester p-toluenesulfonate salt

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 1) 20percent aq.NaOH, Bu4NHSO4 / 1) MeCN, r.t., 16 h, 2) CH2Cl2, r.t., 6 h 2: 99 percent / acetonitrile; H2O / Ambient temperature View Scheme

: 21760-98-5
L-valine benzyl ester

: 104-15-4
toluene-4-sulfonic acid

: 16652-76-9
L-valine benzyl ester p-toluenesulfonate salt

Conditions

Conditions	Yield
In diethyl ether

: 4530-20-5
BOC-glycine

: 16652-76-9
L-valine benzyl ester p-toluenesulfonate salt

: 66415-00-7
N-t-butoxycarbonylglycyl-L-valine benzyl ester

Conditions

Conditions	Yield
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine	100%
With 4-methyl-morpholine; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In tetrahydrofuran at 0 - 20℃; for 12h; Inert atmosphere;	94%
With benzotriazol-1-ol; triethylamine; dicyclohexyl-carbodiimide In N,N-dimethyl-formamide 1.) 0 deg C, 2.) overnight, 4 deg C;	89%
With 4-methyl-morpholine; isobutyl chloroformate 1.) THF, -15 deg C, 2.) DMF, a) -15 deg C, 30 min, b) r.t., 30 min.; Yield given. Multistep reaction;

: 13734-41-3
t-Boc-L-valine

: 16652-76-9
L-valine benzyl ester p-toluenesulfonate salt

: 77443-49-3
(S)-benzyl 2-((S)-2-((tert-butoxycarbonyl)amino)-3-methylbutanamido)-3-methylbutanoate

Conditions

Conditions	Yield
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine	100%
With benzotriazol-1-ol; dicyclohexyl-carbodiimide In tetrahydrofuran at 20℃;	99%
With 4-methyl-morpholine; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In tetrahydrofuran at 0 - 20℃; for 12h;	87%
With triethylamine; dicyclohexyl-carbodiimide In N,N-dimethyl-formamide at 20℃; for 5h;	26%
With 4-methyl-morpholine; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In tetrahydrofuran at 0 - 20℃; for 12h; Inert atmosphere;

: 15761-38-3
L-N-Boc-Ala

: 16652-76-9
L-valine benzyl ester p-toluenesulfonate salt

: 116798-35-7
Boc-L-Ala-L-Val-OBzl

Conditions

Conditions	Yield
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine	100%

: 16652-76-9
L-valine benzyl ester p-toluenesulfonate salt

: 114772-54-2
4'-(bromomethyl)-1,1'-biphenyl-2-carbonitrile

: 137864-24-5
(S)-2-[(2'-cyanobiphenyl-4-ylmethyl)amino]-3-methylbutyric acid benzyl ester hydrochloride

Conditions

Conditions	Yield
Stage #1: L-valine benzyl ester p-toluenesulfonate salt With sodium hydroxide In 5,5-dimethyl-1,3-cyclohexadiene; water at 20℃; pH=< 8.5 - 9; Large scale; Stage #2: 4'-(bromomethyl)-1,1'-biphenyl-2-carbonitrile In 5,5-dimethyl-1,3-cyclohexadiene at 60℃; for 3.41667h; Large scale; Stage #3: With hydrogenchloride In 5,5-dimethyl-1,3-cyclohexadiene; water at 72℃; for 2h; Dean-Stark; Large scale;	98%
Stage #1: L-valine benzyl ester p-toluenesulfonate salt; 4'-(bromomethyl)-1,1'-biphenyl-2-carbonitrile With tetrabutylammomium bromide; potassium carbonate; potassium iodide In water; toluene at 50 - 55℃; for 25h; Stage #2: With hydrogenchloride In water; toluene pH=1 - 2; Product distribution / selectivity;	90%
Stage #1: L-valine benzyl ester p-toluenesulfonate salt; 4'-(bromomethyl)-1,1'-biphenyl-2-carbonitrile With tetrabutylammomium bromide; potassium carbonate; potassium iodide In water; toluene Stage #2: With hydrogenchloride In water; toluene pH=1 - 2; Product distribution / selectivity;	90%

: 16652-76-9
L-valine benzyl ester p-toluenesulfonate salt

: (R)-Boc-leucine hydrate

: 2592-95-2
benzotriazol-1-ol

: 56218-01-0
1-ethyl-3-(3-(dimethylammonio)propyl)carbodiimide perchlorate

: 77-92-9
citric acid

: 135219-63-5
Boc-D-Leu-Val-OBn

Conditions

Conditions	Yield
With triethylamine In dichloromethane; water	97.8%

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Chemistry

IUPAC Name: Benzyl (2S)-2-amino-3-methylbutanoate; 4-methylbenzenesulfonic acid
Molecular Formula: C₁₂H₁₇NO₂^.C₇H₈O₃S
Molecular Weight: 379.47 g/mol
Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)C(C(=O)OCC1=CC=CC=C1)N
InChI: InChI=1S/C12H17NO2.C7H8O3S/c1-9(2)11(13)12(14)15-8-10-6-4-3-5-7-10;1-6-2-4-7(5-3-6)11(8,9)10/h3-7,9,11H,8,13H2,1-2H3;2-5H,1H3,(H,8,9,10)/t11-;/m0./s1
EINECS: 240-702-6
Product Categories: Amino Acid Derivatives; Amino Acids; Valine [Val, V]; Amino ester; Amino Acid Derivatives; Peptide Synthesis; Valine; Amino Acids; I - ZPeptide Synthesis; Modified Amino Acids
H-Bond Donor: 2
H-Bond Acceptor: 6
Flash Point: 143.7 °C
Enthalpy of Vaporization: 52.45 kJ/mol
Boiling Point: 285.5 °C at 760 mmHg
Melting Point: 160-162 °C
alpha: -3.7 °(c=3.2% in methanol)
storage temperature: -20 °C
Vapour Pressure of L-Valine benzyl ester 4-toluenesulfonate (CAS NO.16652-76-9): 0.0028 mmHg at 25 °C

Safety Profile

Safety Statements: 22-24/25
S22: Do not breathe dust.
S24/25: Avoid contact with skin and eyes.
WGK Germany of L-Valine benzyl ester 4-toluenesulfonate (CAS NO.16652-76-9): 3

Specification

L-Valine benzyl ester 4-toluenesulfonate (CAS NO.16652-76-9), its Synonyms are O-Benzyl-L-valine toluene-p-sulphonate ; Benzyl L-valinate p-toluenesulfonate ; H-Val-obzl p-tosylate ; H-Val-obzl tos ; H-Val-obzl tos-oh ; L-Valline benzyl ester p-toluenesulfonate salt ; L-Valine benzyl ester 4-toluenesulfonate salt ; L-Valine benzyl ester p-toluenesulfonate ; L-Valine benzyl ester p-toluenesulfonate salt . It is crystalline.