[(2R)-2-[(1,2-13C2)acetyloxy]-3-carboxypropyl]trimethylazanium chloride

• ChemBase ID: 135869
• Molecular Formular: C9H18ClNO4
• Molecular Mass: 241.68182968
• Monoisotopic Mass: 241.09914542
• SMILES: C[N+](C)(C)C[C@@H](CC(=O)O)O[13C](=O)[13CH3].[Cl-]
• Canonical SMILES: OC(=O)C[C@H](C[N+](C)(C)C)O[13C](=O)[13CH3].[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/i1+1,7+1
• InChIKey: JATPLOXBFFRHDN-FUBUMMEWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R)-2-[(1,2-^1^3C₂)acetyloxy]-3-carboxypropyl]trimethylazanium chloride
• IUPAC Traditional name: [(2R)-2-[(1,2-^1^3C₂)acetyloxy]-3-carboxypropyl]trimethylazanium chloride
• Synonyms: Acetyl-13C2-L-carnitine hydrochloride; 乙酰基-13C2-L-肉毒碱盐酸盐

Database IDs

• CAS Number: 1219093-38-5
• MDL Number: MFCD09842651
• PubChem SID: 162230140
• PubChem CID: 71309456

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+2

Safety Information

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

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 241.68 by atom % calculation
• Empirical Formula (Hill Notation): 13C2C7H18ClNO4

DETAILS

Sigma Aldrich - 644099

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.