2-[tris(2H3)methylazaniumyl]acetate hydrochloride

• ChemBase ID: 139658
• Molecular Formular: C5H12ClNO2
• Molecular Mass: 153.60728
• Monoisotopic Mass: 153.05565631
• SMILES: C[N+](CC(=O)[O-])(C)C.Cl
• Canonical SMILES: [O-]C(=O)C[N+](C)(C)C.Cl
• InChI: InChI=1S/C5H11NO2.ClH/c1-6(2,3)4-5(7)8;/h4H2,1-3H3;1H
• InChIKey: HOPSCVCBEOCPJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[tris(^2H₃)methylazaniumyl]acetate hydrochloride
• IUPAC Traditional name: 2-[tris(^2H₃)methylammonio]acetate hydrochloride
• Synonyms: Betaine-(trimethyl-d9) hydrochloride; 甜菜碱-三甲基-d9 盐酸盐

Database IDs

• MDL Number: MFCD01075461
• PubChem SID: 162233906; 24874818
• PubChem CID: 16213877

CALCULATED PROPERTIES

• Acid pKa: 2.2595637
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -3.7238586
• LogD (pH = 7.4): -3.723654
• Log P: -4.494184
• Molar Refractivity: 52.8234 cm^3
• Polarizability: 11.840481 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241-242 °C(lit.)
• Mass Shift: M+9

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 162.49 by atom % calculation
• Linear Formula: (CD3)3N(Cl)CH2CO2H

DETAILS

Sigma Aldrich - 616656

Packaging
1 g in glass bottle
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.