[2-(acetyloxy)-3-carboxypropyl]trimethylazanium chloride

• ChemBase ID: 104083
• Molecular Formular: C9H18ClNO4
• Molecular Mass: 239.69652
• Monoisotopic Mass: 239.09243574
• SMILES: [Cl-].CC(=O)OC(CC(=O)O)C[N+](C)(C)C
• Canonical SMILES: OC(=O)CC(C[N+](C)(C)C)OC(=O)C.[Cl-]
• InChI: InChI=1S/C9H17NO4.ClH/c1-7(11)14-8(5-9(12)13)6-10(2,3)4;/h8H,5-6H2,1-4H3;1H
• InChIKey: JATPLOXBFFRHDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(acetyloxy)-3-carboxypropyl]trimethylazanium chloride
• IUPAC Traditional name: [2-(acetyloxy)-3-carboxypropyl]trimethylazanium chloride
• Synonyms: (±)-3-Acetoxy-4-(trimethylammonio)butyrate hydrochloride; Acetyl-DL-carnitine hydrochloride; ACETYL-DL-CARNITINE; R-(-)-2-Acetyloxy-3-carboxy-N,N,N-trimethyl-1-propanaminium chloride; O-ACETYL-L-CARNITINE CHLORIDE

Database IDs

• CAS Number: 5080-50-2; 2504-11-2
• EC Number: 219-709-3
• MDL Number: MFCD00080826
• PubChem SID: 24890552; 162091497
• PubChem CID: 197763

CALCULATED PROPERTIES

• Acid pKa: 4.0894065
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6895492
• LogD (pH = 7.4): -3.6760247
• Log P: -4.4463806
• Molar Refractivity: 61.7997 cm^3
• Polarizability: 20.135317 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194°C (decomposes)

Safety Information

• Storage Condition: 0°C; 2-8°C
• RTECS: BP2979200
• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: >99%

DETAILS

MP Biomedicals - 02154690

Hydrochloride Crystalline

MP Biomedicals - 02159062

Purity: >99%
A cholinergic agonist that stimulates neuronal response to serotonin and acetylcholine.

Sigma Aldrich - A1509

Biochem/physiol Actions
Weak cholinergic receptor agonist; intermediate in lipid metabolism.