2-[carboxy(2H2)methoxy](2H2)acetic acid

• ChemBase ID: 136543
• Molecular Formular: C4H6O5
• Molecular Mass: 134.08744
• Monoisotopic Mass: 134.02152329
• SMILES: C(C(=O)O)OCC(=O)O
• Canonical SMILES: OC(=O)COCC(=O)O
• InChI: InChI=1S/C4H6O5/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
• InChIKey: QEVGZEDELICMKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[carboxy(^2H₂)methoxy](^2H₂)acetic acid
• IUPAC Traditional name: [carboxy(^2H₂)methoxy](^2H₂)acetic acid
• Synonyms: 2,2′-Oxydiacetic-2,2,2′,2′-d4 acid; Diglycolic-2,2,2′,2′-d4 acid

Database IDs

• MDL Number: MFCD03428213
• PubChem SID: 162230813
• PubChem CID: 57648941

CALCULATED PROPERTIES

• Acid pKa: 2.9585164
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.1802955
• LogD (pH = 7.4): -7.7134953
• Log P: -0.91948396
• Molar Refractivity: 25.1817 cm^3
• Polarizability: 10.184143 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-144 °C(lit.)
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 138.03 by atom % calculation
• Linear Formula: O(CD2COOH)2

DETAILS

Sigma Aldrich - 698970

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.