N-Acetylhistidine, methyl ester
Basic information
- CAS
36097-48-0- Standard SMILES
COC(=O)C(Cc1cnc[nH]1)NC(C)=O- InChIKey
FWHBBEZPJALIIF-UHFFFAOYSA-N- Molecular formula
- C9H13N3O3
- Average molar mass
- 211.22 g/mol
- Monoisotopic mass
- 211.09569129
Names & identifiers
- Preferred name
- N-Acetylhistidine, methyl ester
- IUPAC
- methyl 2-acetamido-3-(1H-imidazol-5-yl)propanoate
- English name
- Ac-His-OMe
- Molecular formula
- C9H13N3O3
- Molecular weight
- 211.22
Names & synonyms
methyl 2-acetamido-3-(1H-imidazol-4-yl)propanoate2129593-49-1N-Acetylhistidine, methyl estermethyl 2-acetamido-3-(1H-imidazol-5-yl)propanoateSCHEMBL5808668FWHBBEZPJALIIF-UHFFFAOYSA-NNSC232063NSC-232063EN300-131922Methyl 2-(acetylamino)-3-(1H-imidazol-5-yl)propanoate #Ac-His-OMeAC-His-Ome-OH
Show more names
AC-HIS-OME USP/EP/BPHistidine Impurity 23ACETYL-L-HISTIDINE METHYL ESTERN-ACETYL-L-HISTIDINE METHYL ESTERN-BENZOYL-L-HISTIDINE METHYL ESTERL-Histidine, N-acetyl-, Methyl esterN-ALPHA-ACETYL-L-HISTIDINE METHYL ESTER(S)-Methyl 2-acetaMido-3-(1H-iMidazol-4-yl)propanoate
Database identifiers
- CAS
36097-48-0- PubChem CID
- 314533
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 84.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 245
Physicochemical properties
- Melting point
- 123 · 123-126°C
- Boiling point
- 508.5 · 508.5±40.0 °C(Predicted)
- Density
- 1.245 · 1.245±0.06 g/cm3 (20 ºC 760 Torr)
- storage temp.
- Refrigerator
- solubility
- DMSO (Slightly), Methanol (Slightly), Water (Slightly)
- form
- Solid
- pka
- 13.65 · 13.65±0.10(Predicted)
- color
- White to Off-White
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesN-Acetyl-L-histidine Methyl Ester is the N-acetylated methyl ester of L-Histidine (H456010), an essential amino acid.
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Compound notes
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