1-methyl-L-histidine
Structural formula
| Business number | 049E |
|---|---|
| Molecular formula | C7H11N3O2 |
| Molecular weight | 169.18 |
| label |
4-Methyl-5(BATA-Hydroxyethyl)thiazole, L-1-methylhistidine, L-1-Methylhistidine, amino acid drugs, intermediates, Biochemical reagents |
Numbering system
CAS number:332-80-9
MDL number:MFCD00005295
EINECS number:206-368-0
RTECS number:None
BRN number:9727
PubChem number:24885268
Physical property data
1. Melting point (ºC): 240
2. Boiling point (ºC, normal pressure): 150
Toxicological data
2. Toxicological data:
Acute toxicity: Not available.
Ecological data
3. Ecological data:
1. Other harmful effects: This substance may be harmful to the environment, and special attention should be paid to water bodies.
Molecular structure data
1. Molar refractive index: 42.69
2. Molar volume (cm3/mol): 122.6
3. Isotonic specific volume (90.2K ): 334.6
4. Surface tension (dyne/cm): 55.4
5. Polarizability (10-24cm3): 16.92
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): -3.3
2. Number of hydrogen bond donors: 2
3. Number of hydrogen bond acceptors: 4
4. Number of rotatable chemical bonds: 3
5. Number of tautomers: none
6. Topological molecule polar surface area 81.1
7. Number of heavy atoms: 12
8. Surface charge: 0
9. Complexity: 174
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 1
12. Uncertain number of atomic stereocenters: 0
13. Determine the number of chemical bond stereocenters: 0
14. Number of uncertain chemical bond stereocenters: 0
15. Number of covalent bond units: 1
Properties and stability
1. Found in tobacco leaves.
Storage method
None
Synthesis method
None
Purpose
None
