(3R)-3-hydroxy-4-[(13C)methyldimethylazaniumyl]butanoate hydrochloride

• ChemBase ID: 136449
• Molecular Formular: C7H16ClNO3
• Molecular Mass: 198.65249484
• Monoisotopic Mass: 198.0852259
• SMILES: C[N+](C)([13CH3])C[C@@H](CC(=O)[O-])O.Cl
• Canonical SMILES: O[C@@H](C[N+](C)(C)[13CH3])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/t6-;/m1./s1/i1+1
• InChIKey: JXXCENBLGFBQJM-XKVKTQAFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-hydroxy-4-[(^1^3C)methyldimethylazaniumyl]butanoate hydrochloride
• IUPAC Traditional name: (3R)-3-hydroxy-4-[(^1^3C)methyldimethylammonio]butanoate hydrochloride
• Synonyms: L-Carnitine-(methyl-13C,d3) hydrochloride

Database IDs

• PubChem SID: 162230719
• PubChem CID: 71309821

CALCULATED PROPERTIES

• Acid pKa: 4.1961756
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.134386
• LogD (pH = 7.4): -4.1171994
• Log P: -4.887506
• Molar Refractivity: 63.4853 cm^3
• Polarizability: 16.164734 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 201.60 by atom % calculation
• Linear Formula: 13CD3(CH3)2N+CH2CH(OH)CH2CO2H Cl-

DETAILS

Sigma Aldrich - 738808

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.