[2-hydroxy(2-13C)ethyl]trimethylazanium chloride

• ChemBase ID: 135167
• Molecular Formular: C5H14ClNO
• Molecular Mass: 140.61641484
• Monoisotopic Mass: 140.07974659
• SMILES: C[N+](C)(C)C[13CH2]O.[Cl-]
• Canonical SMILES: O[13CH2]C[N+](C)(C)C.[Cl-]
• InChI: InChI=1S/C5H14NO.ClH/c1-6(2,3)4-5-7;/h7H,4-5H2,1-3H3;1H/q+1;/p-1/i5+1
• InChIKey: SGMZJAMFUVOLNK-LJJZSEGWSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-hydroxy(2-^1^3C)ethyl]trimethylazanium chloride
• IUPAC Traditional name: [2-hydroxy(2-^1^3C)ethyl]trimethylazanium chloride
• Synonyms: Choline chloride-1-13C; 氯化胆碱-1-13C

Database IDs

• CAS Number: 1219388-71-2
• MDL Number: MFCD04118180
• PubChem SID: 162229442
• PubChem CID: 71309123

CALCULATED PROPERTIES

• Acid pKa: 13.968714
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -4.662269
• LogD (pH = 7.4): -4.6622667
• Log P: -4.662269
• Molar Refractivity: 42.194 cm^3
• Polarizability: 12.021414 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 302-305 °C (dec.)(lit.)
• Mass Shift: M+1

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

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 140.61 by atom % calculation
• Linear Formula: HO13CH2CH2N(CH3)3Cl

DETAILS

Sigma Aldrich - 605301

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.