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

• ChemBase ID: 136187
• Molecular Formular: C7H16ClNO3
• Molecular Mass: 197.65984
• Monoisotopic Mass: 197.08187106
• SMILES: C[N+](C)(C)C[C@@H](CC(=O)O)O.[Cl-]
• Canonical SMILES: O[C@@H](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/t6-;/m1./s1
• InChIKey: JXXCENBLGFBQJM-FYZOBXCZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R)-3-carboxy-2-hydroxypropyl](^2H₃)methyldimethylazanium chloride
• IUPAC Traditional name: [(2R)-3-carboxy-2-hydroxypropyl](^2H₃)methyldimethylazanium chloride
• Synonyms: L-Carnitine-(methyl-d3) hydrochloride; L-Carnitine-methyl-d3 hydrochloride; L-肉毒碱-甲基-d3 盐酸盐; L-肉毒碱-(甲基-d3) 盐酸盐

Database IDs

• CAS Number: 350818-62-1
• MDL Number: MFCD09842647
• PubChem SID: 162230458
• PubChem CID: 71309656

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

• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 200.62 by atom % calculation
• Linear Formula: CD3(CH3)2N+CH2CH(OH)CH2CO2H Cl-

DETAILS

Sigma Aldrich - 616737

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.