2-(diethylamino)acetic acid hydrochloride

• ChemBase ID: 23906
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: N(CC(=O)O)(CC)CC.Cl
• Canonical SMILES: CCN(CC(=O)O)CC.Cl
• InChI: InChI=1S/C6H13NO2.ClH/c1-3-7(4-2)5-6(8)9;/h3-5H2,1-2H3,(H,8,9);1H
• InChIKey: BGWSMDYVVVJGBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00050569
• PubChem SID: 160987213
• PubChem CID: 458470

CALCULATED PROPERTIES

• Acid pKa: 2.062615
• H Acceptors: 3
• H Donor: 1
• 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

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): -1.31

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%