(3-carboxy-2-hydroxypropyl)tris(2H3)methylazanium chloride

• ChemBase ID: 136503
• Molecular Formular: C7H16ClNO3
• Molecular Mass: 197.65984
• Monoisotopic Mass: 197.08187106
• SMILES: C[N+](CC(CC(=O)O)O)(C)C.[Cl-]
• Canonical SMILES: OC(C[N+](C)(C)C)CC(=O)O.[Cl-]
• InChI: InChI=1S/C7H15NO3.ClH/c1-8(2,3)5-6(9)4-7(10)11;/h6,9H,4-5H2,1-3H3;1H
• InChIKey: JXXCENBLGFBQJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-carboxy-2-hydroxypropyl)tris(^2H₃)methylazanium chloride
• IUPAC Traditional name: (3-carboxy-2-hydroxypropyl)tris(^2H₃)methylazanium chloride
• Synonyms: DL-Carnitine-(trimethyl-d9) hydrochloride; 3-Carboxy-2-hydroxy-N,N,N-(trimethyl-d9)-1-propanaminium Chloride; (3-Carboxy-2-hydroxypropyl)(trimethyl-d9)ammonium Chloride; Aplegin-d9; Bicarnesine-d9; (+/-)-Carnitine Chloride; dl Carnitine-d9 Chloride

Database IDs

• CAS Number: 1219386-75-0
• MDL Number: MFCD03428232
• PubChem SID: 162230773
• PubChem CID: 45038579

CALCULATED PROPERTIES

• Acid pKa: 4.1961756
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.134386
• LogD (pH = 7.4): -4.1171994
• Log P: -4.887506
• Molar Refractivity: 52.6482 cm^3
• Polarizability: 16.279417 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethanol; Water
• Apperance: Off-White Solid
• Melting Point: 197°C (dec.)
• Mass Shift: M+9

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 206.63 by atom % calculation
• Empirical Formula (Hill Notation): C7D9H7ClNO3

DETAILS

Sigma Aldrich - 729868

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - C184102

Vitamin (enzyme cofactor). Essential cofactor of fatty acid metabolism; required for the transport of fatty acids through the inner mitochondrial membrane. Synthetized primarily in the liver and kidney; highest concentrations found in heart and skeletal m

REFERENCES

• Mitchell, M.E., et al.: Am. J. Clin. Nutr., 31, 293 (1978)
• Lango, R., et al.: Cardiovasc. Res., 51, 21 (1978)
• Vaz, F.M., et al.: Biochem. J., et al.: 361, 417 (1978)
• Karlic, H., et al.: Nutrition, 20, 709 (1978)