2-(N-methylacetamido)acetic acid

• ChemBase ID: 45571
• Molecular Formular: C5H9NO3
• Molecular Mass: 131.12986
• Monoisotopic Mass: 131.05824315
• SMILES: C(=O)(N(CC(=O)O)C)C
• Canonical SMILES: OC(=O)CN(C(=O)C)C
• InChI: InChI=1S/C5H9NO3/c1-4(7)6(2)3-5(8)9/h3H2,1-2H3,(H,8,9)
• InChIKey: SVXPSKKRNACRPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-methylacetamido)acetic acid
• IUPAC Traditional name: (N-methylacetamido)acetic acid
• Synonyms: [acetyl(methyl)amino]acetic acid; 2-[Acetyl(methyl)amino]acetic acid

Database IDs

• MDL Number: MFCD00021748
• PubChem SID: 162050334
• PubChem CID: 10975514

CALCULATED PROPERTIES

• Acid pKa: 3.9313807
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.680418
• LogD (pH = 7.4): -4.30205
• Log P: -1.1049529
• Molar Refractivity: 30.3439 cm^3
• Polarizability: 11.793255 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): -0.43

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%