N(alpha),N(alpha)-dimethyl-L-histidine
Basic information
- CAS
24940-57-6- Standard SMILES
C[NH+](C)[C@@H](Cc1cnc[nH]1)C(=O)[O-]- InChIKey
IMOBSLOLPCWZKQ-ZETCQYMHSA-N- Molecular formula
- C8H13N3O2
- Average molar mass
- 183.21 g/mol
- Monoisotopic mass
- 183.10077667
Overview
N(alpha),N(alpha)-dimethyl-L-histidine zwitterion is an amino acid zwitterion of Nalpha,Nalpha-dimethyl-L-histidine having an anionic carboxy group and a protonated amino group. It is a tautomer of a N(alpha),N(alpha)-dimethyl-L-histidine.
Names & identifiers
- Preferred name
- N(alpha),N(alpha)-dimethyl-L-histidine
- IUPAC
- (2S)-2-(dimethylazaniumyl)-3-(1H-imidazol-5-yl)propanoate
- English name
- N,N-Dimethyl-His-OH
- Molecular formula
- C8H13N3O2
- Molecular weight
- 183.21
Names & synonyms
N(alpha),N(alpha)-dimethyl-L-histidineCHEBI:57610N(alpha),N(alpha)-dimethyl-L-histidine zwitterion(2S)-2-(dimethylazaniumyl)-3-(1H-imidazol-4-yl)propanoateN,N-Dimethyl-His-OHN,N-Dimethyl-L-His-OHN,N-DIMETHYL-HISTIDINEN,N-Dimethyl-L-histidineL-Histidine, N,N-dimethyl-N,N-Dimethyl-histidine≥ 95% (NMR)N,N-Dimethyl-histidine, HCl HydrateN,N-Dimethyl-histidine, hydrochloride hydrate
Show more names
(S)-2-(Dimethylamino)-3-(4-imidazolyl)propanoic Acid
Database identifiers
- CAS
24940-57-6- PubChem CID
- 6971285
- ChEBI
CHEBI:57610
Properties
Computed structural properties
- XLogP
- -1.6
- Topological polar surface area
- 73.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 179
Physicochemical properties
- Boiling point
- 412.3 · 412.3±40.0 °C(Predicted)
- Density
- 1.258 · 1.258±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 1.94 · 1.94±0.15(Predicted)
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- risk_code
- 22
- hazard_code
- Xn
Chemistry & industry
Additional notes
DefinitionChEBI: The Nalpha,Nalpha-dimethyl derivative of L-histidine.
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