2-(trimethylarsaniumyl)acetate

• ChemBase ID: 125943
• Molecular Formular: C5H11AsO2
• Molecular Mass: 178.06124
• Monoisotopic Mass: 177.99750059
• SMILES: C[As+](C)(C)CC(=O)[O-]
• Canonical SMILES: [O-]C(=O)C[As+](C)(C)C
• InChI: InChI=1S/C5H11AsO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3
• InChIKey: SPTHHTGLGVZZRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trimethylarsaniumyl)acetate
• IUPAC Systematic name: 2-(Trimethylarsaniumyl)acetate
• IUPAC Traditional name: arsenobetaine
• Synonyms: 2-(Trimethylarsonio)acetate; Arsenobetaine; Arsenobetaine; Arsenobetaine solution; Arsenobetaine Standard solution; 2-(三甲基砷)醋酸酯; 砷甜菜碱; 砷甜菜碱 溶液; 砷甜菜碱标准品 溶液

Database IDs

• CAS Number: 64436-13-1
• MDL Number: MFCD01311729
• Beilstein Number: 3933180
• PubChem SID: 24846866; 24892232; 162220286
• PubChem CID: 47364
• KEGG ID: C19331
• MeSH Name: Arsenobetaine
• Wikipedia Title: Arsenobetaine

CALCULATED PROPERTIES

• Acid pKa: 2.8996134
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.6255232
• LogD (pH = 7.4): -2.6784253
• Log P: 0.9413
• Molar Refractivity: 39.2657 cm^3
• Polarizability: 14.728087 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: CH9750000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 23/25-50/53; R23/25 R50/53
• Safety Statements: 20/21-28-45-60-61; S20/21 S28 S45 S60 S61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H331-H410
• GHS Precautionary statements: P261-P273-P301 + P310-P311-P501
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: ≥95.0% (NMR)
• Grade: BCR® certified Reference Material; purum p.a.
• Empirical Formula (Hill Notation): C5H11AsO2

DETAILS

Sigma Aldrich - 11093

Packaging
50 mg in glass bottle

Sigma Aldrich - BCR626

Legal Information
BCR is a registered trademark of European Commission