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368-16-1

368-16-1 structural image
Product Name: 3-METHYL-L-HISTIDINE
Formula: C7H11N3O2
Synonyms: π-Methyl-L-histidine;1-Methyl-L-histidine (archaic);3-(1-Methylimidazol-5-yl)-L-alanine
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Solid; [Sigma-Aldrich MSDS]
Solubility 200 mg/mL at 25 °C
Collision Cross Section 134.1 Ų [M+H]+ [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]
Chemical Classes Other Uses -> Biochemical Research

SAFETY INFORMATION

Signal word Warning
Pictogram(s)

Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H315:Skin corrosion/irritation
H319:Serious eye damage/eye irritation
H335:Specific target organ toxicity, single exposure;Respiratory tract irritation
Precautionary Statement Codes P261:Avoid breathing dust/fume/gas/mist/vapours/spray.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

COMPUTED DESCRIPTORS

Molecular Weight 169.18 g/mol
XLogP3 -3.3
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 4
Rotatable Bond Count 3
Exact Mass 169.085126602 g/mol
Monoisotopic Mass 169.085126602 g/mol
Topological Polar Surface Area 81.1 Ų
Heavy Atom Count 12
Formal Charge 0
Complexity 174
Isotope Atom Count 0
Defined Atom Stereocenter Count 1
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

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 human metabolite and a Saccharomyces cerevisiae metabolite. It is a L-histidine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a N(pros)-methyl-L-histidine zwitterion.