Basic information
- CAS
15507-76-3- Standard SMILES
Cn1cncc1C[C@H](N)C(=O)O- InChIKey
JDHILDINMRGULE-LURJTMIESA-N- Molecular formula
- C7H11N3O2
- Average molar mass
- 169.18 g/mol
- Monoisotopic mass
- 169.0851266
Overview
N(pros)-methyl-L-histidine is a L-histidine derivative that is L-histidine substituted by a methyl group at position 3 on the imidazole ring. It has a role as a Saccharomyces cerevisiae metabolite and a human metabolite. It is a non-proteinogenic L-alpha-amino acid and a L-histidine derivative. It is a tautomer of a N(pros)-methyl-L-histidine zwitterion.
Names & identifiers
- Preferred name
- 3-Methyl-L-Histidine
- IUPAC
- (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid
- English name
- L-N-TAU-METHYL-D3-HISTIDINE
- Molecular formula
- C7H8D3N3O2
- Molecular weight
- 172.2
Names & synonyms
3-Methyl-L-histidine368-16-13-MethylhistidineL-Histidine, 3-methyl-(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acidMEH8O8Y0H0DTXSID90920521(2S)-2-azaniumyl-3-(3-methylimidazol-4-yl)propanoateN tau-methylhistidinen(tau)-methylhistidineCHEBI:70959DTXSID30861904
Show more names
L-NT-METHYL-D3-HISTIDINEL-N-TAU-METHYL-D3-HISTIDINE(S)-1-Methylimidazole-4-alanine
ntau-methylhistidine3-MeHisRefChem:5042373 MEHDTXCID90810756DTXCID401349433206-704-6630-869-7
Database identifiers
- CAS
15507-76-3、368-16-1- PubChem CID
- 64969
- DTXSID
DTXSID90920521- ChEBI
CHEBI:27596- UNII
- MEH8O8Y0H0
- EC Number
- 206-704-6、630-869-7
- Nikkaji
- J111.364J
Properties
Computed structural properties
- XLogP
- -3.3
- Topological polar surface area
- 81.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 174
Experimental & physicochemical properties
Chemical ClassesOther Uses -> Biochemical Research
Solubility200 mg/mL at 25 °C
Physical Description
Solid; [Sigma-Aldrich MSDS]
Solid
Collision Cross Section
141.53 Ų [M-H]- [CCS Type: DT; Method: stepped-field]
134.1 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
141.1 Ų [M-H]-
Physicochemical properties
- Melting point
- 254 °C · >254°C
- Boiling point
- 298.47 °C · 298.47°C (rough estimate)
- Density
- 1.2509 · 1.2509 (rough estimate)
- refractive index
- 1.595 · 1.5950 (estimate)
- Water Solubility
- 166.7 g/L · 166.7g/L(25 ºC)
- Symbol(GHS)
- 7 · GHS07
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Hazard information
Hazards SummaryA skin and strong eye irritant; [Sigma-Aldrich MSDS]
Hazard Classes and Categories
Skin Irrit. 2 (100%)
Skin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H315-H335
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Pharmacology
Tissue LocationsPlacenta
Cellular LocationsCytoplasm
Metabolite Pathwaysbeta-Alanine metabolism
Uses & manufacturing
UsesMarker for myofibrillar-protein breakdown. [ChemIDplus]
Suppliers5 total
Apin Chemicals Limited (UK)[email protected]
KANTO[email protected]
SEQUOIA[email protected]
Service Chemical Inc.[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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