CAS No.368-16-1,3-METHYL-L-HISTIDINE N-HYDRATE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	368-16-1
Name:	3-METHYL-L-HISTIDINE N-HYDRATE
Article Data:	17

Formula:	C₇H₁₁N₃O₂
Molecular Weight:	169.183
Synonyms:	Histidine,3-methyl-, L- (8CI);3-Methyl-L-histidine;3-Methylhistidine;3-N-Methyl-L-histidine;N3-Methyl-L-histidine;p-Methyl-L-histidine;
EINECS:	206-704-6
Density:	1.37 g/cm³
Melting Point:	248～252℃
Boiling Point:	415 °C at 760 mmHg
Flash Point:	204.8 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	90.37000
LogP:	0.01050

Synthetic route

: 141524-71-2
3-methyl-5-(phenylthio)-L-histidine

: 368-16-1
3-methyl-L-histidine

Conditions

Conditions	Yield
With water; nickel In ethanol for 8h; Heating;	87%

: 141524-84-7
3-methyl-5-(1-naphthalenylthio)-L-histidine

: 368-16-1
3-methyl-L-histidine

Conditions

Conditions	Yield
With water; nickel In ethanol for 8h; Heating;	83%

: 71-00-1
L-histidine

: 74-88-4
methyl iodide

A: 368-16-1
3-methyl-L-histidine

B: 332-80-9
His(1-CH3)

Conditions

Conditions	Yield
With ammonia; sodium

...Expand

: 65092-36-6
Nα,Nα-phthaloyl-L-histidine-methyl ester

: 74-88-4
methyl iodide

: 368-16-1
3-methyl-L-histidine

Conditions

Conditions	Yield
With N,N-dimethyl-formamide und anschliessendes Erwaermen mit wss.HCl;

: 420-37-1
trimethoxonium tetrafluoroborate

: 95485-21-5
N(α)-benzyloxycarbonyl-N(τ)-(4-tolylsulphonyl)-L-histidine methyl ester

: 368-16-1
3-methyl-L-histidine

Conditions

Conditions	Yield
With hydrogenchloride 1.) methylene dichloride, 24 h, room temp., 2.) reflux, 24 h; Multistep reaction;

: 105372-70-1
imbricatine

: 105372-72-3, 133761-44-1
(1S,3S)-6,8-Dihydroxy-1-(4-hydroxy-benzyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid

B: 368-16-1
3-methyl-L-histidine

Conditions

Conditions	Yield
With nickel for 1h; Heating;	A 8 mg B n/a
With nickel for 1h; Heating;

: 20793-93-5
N(α)-benzyloxycarbonyl-N(τ)-piperidinocarbonyl-L-histidine methyl ester

: 74-88-4
methyl iodide

: 368-16-1
3-methyl-L-histidine

Conditions

Conditions	Yield
With hydrogenchloride 1.) (DMF), 24 h, room temp., 2.) reflux, 24 h; Multistep reaction;

: 99523-92-9
(S)-2-Benzyloxycarbonylamino-3-(1-tert-butoxymethyl-1H-imidazol-4-yl)-propionic acid methyl ester

: 74-88-4
methyl iodide

: 368-16-1
3-methyl-L-histidine

Conditions

Conditions	Yield
With hydrogenchloride 1.) (DMF), 24 h, room temp., 2.) reflux, 24 h; Multistep reaction;

: 90653-43-3
N(α)-benzyloxycarbonyl-N(ϖ)-t-butoxymethyl-L-histidine methyl ester

: 74-88-4
methyl iodide

A: 368-16-1
3-methyl-L-histidine

B: 332-80-9
His(1-CH3)

Conditions

Conditions	Yield
With hydrogenchloride 1.) (DMF), 24 h, room temp., 2.) reflux, 24 h; Multistep reaction;

...Expand

: 99523-90-7
N(α)-benzyloxycarbonyl-N(ϖ)-(2-trimethylsilylethoxy)methyl-L-histidine methyl ester

: 74-88-4
methyl iodide

A: 368-16-1
3-methyl-L-histidine

B: 332-80-9
His(1-CH3)

Conditions

Conditions	Yield
With hydrogenchloride 1.) (DMF), 24 h, room temp., 2.) reflux, 24 h; Multistep reaction;

...Expand

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Specification

The L-Histidine, 3-methyl- is an organic compound with the formula C₇H₁₁N₃O₂. The IUPAC name of this chemical is (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid. With the CAS registry number 368-16-1, it is also named as 1-Methyl-L-histidin.

Physical properties about L-Histidine, 3-methyl- are: (1)ACD/LogP: -1.31; (2)ACD/LogD (pH 5.5): -4.37; (3)ACD/LogD (pH 7.4): -3.88; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 47.36 Å²; (12)Index of Refraction: 1.613; (13)Molar Refractivity: 42.69 cm³; (14)Molar Volume: 122.6 cm³; (15)Polarizability: 16.92×10^-24cm³; (16)Surface Tension: 55.4 dyne/cm; (17)Density: 1.37 g/cm³; (18)Flash Point: 204.8 °C; (19)Enthalpy of Vaporization: 70.43 kJ/mol; (20)Boiling Point: 415 °C at 760 mmHg; (21)Vapour Pressure: 1.25E-07 mmHg at 25°C.

Preparation: this chemical can be prepared by 3-methyl-5-phenylthio-L-histidine. This reaction will need reagent H₂O, catalyst Raney Ni and solvent ethanol. The reaction time is 8 hours by heating. The yield is about 87%.

Uses of L-Histidine, 3-methyl-: it can be used to produce 1-methylspinacine dihydrochloride at room temperature. It will need reagent 12N HCl. The yield is about 30%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@@H](N)Cc1ncn(c1)C
(2)InChI: InChI=1/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
(3)InChIKey: BRMWTNUJHUMWMS-LURJTMIEBU
(4)Std. InChI: InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
(5)Std. InChIKey: BRMWTNUJHUMWMS-LURJTMIESA-N