[(2R)-3-carboxy-2-(propanoyloxy)propyl](2H3)methyldimethylazanium chloride

• ChemBase ID: 136582
• Molecular Formular: C10H20ClNO4
• Molecular Mass: 253.7231
• Monoisotopic Mass: 253.10808581
• SMILES: C[N+](C)(C)C[C@@H](CC(=O)O)OC(=O)CC.[Cl-]
• Canonical SMILES: CCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O.[Cl-]
• InChI: InChI=1S/C10H19NO4.ClH/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4;/h8H,5-7H2,1-4H3;1H/t8-;/m1./s1
• InChIKey: KTFMPDDJYRFWQE-DDWIOCJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R)-3-carboxy-2-(propanoyloxy)propyl](^2H₃)methyldimethylazanium chloride
• IUPAC Traditional name: [(2R)-3-carboxy-2-(propanoyloxy)propyl](^2H₃)methyldimethylazanium chloride
• Synonyms: Propionyl-L-carnitine-(N-methyl-d3) hydrochloride

Database IDs

• PubChem SID: 162230852
• PubChem CID: 71309924

CALCULATED PROPERTIES

• Acid pKa: 4.18514
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9922998
• LogD (pH = 7.4): -2.9755323
• Log P: -3.7458448
• Molar Refractivity: 66.4266 cm^3
• Polarizability: 21.960121 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 256.71 by atom % calculation
• Linear Formula: HO2CCH2CH(O2CCH2CH3)CH2N(CH3)2(CD3) • HCl

DETAILS

Sigma Aldrich - 729876

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.