2-acetamidoacetic acid

• ChemBase ID: 136405
• Molecular Formular: C4H7NO3
• Molecular Mass: 118.0966889
• Monoisotopic Mass: 118.03962798
• SMILES: CC(=O)[15NH]CC(=O)O
• Canonical SMILES: CC(=O)[15NH]CC(=O)O
• InChI: InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)/i5+1
• InChIKey: OKJIRPAQVSHGFK-HOSYLAQJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamidoacetic acid
• IUPAC Traditional name: aceturate
• Synonyms: N-Acetylglycine-15N

Database IDs

• MDL Number: MFCD18785740
• PubChem SID: 162230675
• PubChem CID: 71309781

CALCULATED PROPERTIES

• Acid pKa: 3.7724814
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0574083
• LogD (pH = 7.4): -4.6034336
• Log P: -1.3286289
• Molar Refractivity: 25.4472 cm^3
• Polarizability: 9.990525 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207-209 °C(lit.)
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 118.08 by atom % calculation
• Linear Formula: CH3CO15NHCH2CO2H

DETAILS

Sigma Aldrich - 722804

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.