2-(diethylamino)acetic acid

• ChemBase ID: 16394
• Molecular Formular: C6H13NO2
• Molecular Mass: 131.17292
• Monoisotopic Mass: 131.09462866
• SMILES: N(CC(=O)O)(CC)CC
• Canonical SMILES: CCN(CC(=O)O)CC
• InChI: InChI=1S/C6H13NO2/c1-3-7(4-2)5-6(8)9/h3-5H2,1-2H3,(H,8,9)
• InChIKey: SGXDXUYKISDCAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diethylamino)acetic acid
• IUPAC Traditional name: N,N-diethylglycine
• Synonyms: N,N-diethylglycine; Diethylamino-acetic acid

Database IDs

• CAS Number: 1606-01-5
• MDL Number: MFCD00461044
• PubChem SID: 160979701
• PubChem CID: 74151

CALCULATED PROPERTIES

• LogD (pH = 5.5): -2.3483605
• LogD (pH = 7.4): -2.3487618
• Log P: -2.348285
• Molar Refractivity: 35.5699 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 2.062615
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false