[(2R)-2-[(1-13C)acetyloxy]-3-carboxypropyl]trimethylazanium chloride

• ChemBase ID: 137997
• Molecular Formular: C9H18ClNO4
• Molecular Mass: 240.68917484
• Monoisotopic Mass: 240.09579058
• SMILES: C[13C](=O)O[C@H](CC(=O)O)C[N+](C)(C)C.[Cl-]
• Canonical SMILES: OC(=O)C[C@H](C[N+](C)(C)C)O[13C](=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/i7+1
• InChIKey: JATPLOXBFFRHDN-PTWWVFATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R)-2-[(1-^1^3C)acetyloxy]-3-carboxypropyl]trimethylazanium chloride
• IUPAC Traditional name: [(2R)-2-[(1-^1^3C)acetyloxy]-3-carboxypropyl]trimethylazanium chloride
• Synonyms: Acetyl-1-13C-L-carnitine hydrochloride; 乙酰基-1-13C-L-肉毒碱 盐酸盐

Database IDs

• CAS Number: 287389-45-1
• PubChem SID: 162232256; 24872678
• PubChem CID: 16213522

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

• Melting Point: 194 °C (dec.)(lit.)
• Optical Rotation: [α]25/D -28°, c = 1 in H2O
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 240.69 by atom % calculation
• Linear Formula: HO2CCH2CH(O213CCH3)CH2N(CH3)3Cl

DETAILS

Sigma Aldrich - 491705

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.