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Cas Database |
| Name |
3-Methyl-L-histidine |
EINECS | 206-704-6 |
| CAS No. | 368-16-1 | Density | 1.37 g/cm3 |
| PSA | 90.37000 | LogP | 0.01050 |
| Solubility | N/A | Melting Point |
248～252℃ |
| Formula | C7H11N3O2 | Boiling Point | 415 °C at 760 mmHg |
| Molecular Weight | 169.183 | Flash Point | 204.8 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | 26-36 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols | Xi |
| 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; |
Article Data | 17 |
3-Methyl-L-histidine Synthetic route
- 141524-71-2
3-methyl-5-(phenylthio)-L-histidine
- 368-16-1
3-methyl-L-histidine
| 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 | Yield |
|---|---|
| With water; nickel In ethanol for 8h; Heating; | 83% |
| Conditions | Yield |
|---|---|
| With ammonia; sodium |
| 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 | 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 | 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 | 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 | 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 | Yield |
|---|---|
| With hydrogenchloride 1.) (DMF), 24 h, room temp., 2.) reflux, 24 h; Multistep reaction; |
- 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 | Yield |
|---|---|
| With hydrogenchloride 1.) (DMF), 24 h, room temp., 2.) reflux, 24 h; Multistep reaction; |
3-Methyl-L-histidine 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%.
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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%.
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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
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