[2-hydroxy(2H4)ethyl]tris(2H3)methylazanium bromide

• ChemBase ID: 135322
• Molecular Formular: C5H14BrNO
• Molecular Mass: 184.07476
• Monoisotopic Mass: 183.02587607
• SMILES: C[N+](C)(C)CCO.[Br-]
• Canonical SMILES: OCC[N+](C)(C)C.[Br-]
• InChI: InChI=1S/C5H14NO.BrH/c1-6(2,3)4-5-7;/h7H,4-5H2,1-3H3;1H/q+1;/p-1
• InChIKey: JJCWKVUUIFLXNZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-hydroxy(^2H₄)ethyl]tris(^2H₃)methylazanium bromide
• IUPAC Traditional name: [2-hydroxy(^2H₄)ethyl]tris(^2H₃)methylazanium bromide
• Synonyms: Choline-d13 bromide-(N,N,N-trimethyl-d9,1,1,2,2-d4); 溴化胆碱-d13-(N,N,N-三甲基-d9,1,1,2,2-d4)

Database IDs

• CAS Number: 203645-64-1
• MDL Number: MFCD00143966
• PubChem SID: 162229596
• PubChem CID: 71309220

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

• Mass Shift: M+13

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: 98 atom % D
• Mol. Weight: mol wt 196.89 by atom % calculation
• Linear Formula: HOCD2CD2N(CD3)3Br

DETAILS

Sigma Aldrich - 615536

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.