[(2R)-2-(acetyloxy)-3-carboxypropyl](2H3)methyldimethylazanium chloride

• ChemBase ID: 136336
• Molecular Formular: C9H18ClNO4
• Molecular Mass: 239.69652
• Monoisotopic Mass: 239.09243574
• SMILES: C[N+](C)(C)C[C@@H](CC(=O)O)OC(=O)C.[Cl-]
• Canonical SMILES: OC(=O)C[C@H](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/t8-;/m1./s1
• InChIKey: JATPLOXBFFRHDN-DDWIOCJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R)-2-(acetyloxy)-3-carboxypropyl](^2H₃)methyldimethylazanium chloride
• IUPAC Traditional name: [(2R)-2-(acetyloxy)-3-carboxypropyl](^2H₃)methyldimethylazanium chloride
• Synonyms: Acetyl-L-carnitine-(N-methyl-d3) hydrochloride

Database IDs

• MDL Number: MFCD08705022
• PubChem SID: 162230606
• PubChem CID: 71309740

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

• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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 242.69 by atom % calculation
• Empirical Formula (Hill Notation): C9D3H15ClNO4

DETAILS

Sigma Aldrich - 729884

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.