[2-hydroxy(2H4)ethyl]trimethylazanium chloride

• ChemBase ID: 135002
• Molecular Formular: C5H14ClNO
• Molecular Mass: 139.62376
• Monoisotopic Mass: 139.07639175
• SMILES: C(CO)[N+](C)(C)C.[Cl-]
• Canonical SMILES: OCC[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
• InChIKey: SGMZJAMFUVOLNK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-hydroxy(^2H₄)ethyl]trimethylazanium chloride
• IUPAC Traditional name: [2-hydroxy(^2H₄)ethyl]trimethylazanium chloride
• Synonyms: Choline chloride-1,1,2,2-d4; 氯化胆碱-1,1,2,2-d4

Database IDs

• MDL Number: MFCD01074047
• PubChem SID: 162229277
• PubChem CID: 71309026

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+4

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 143.57 by atom % calculation
• Linear Formula: HOCD2CD2N(CH3)3Cl

DETAILS

Sigma Aldrich - 615544

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.