2-(N-methyl-1-phenylformamido)acetic acid

• ChemBase ID: 45890
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: C(=O)(N(CC(=O)O)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1ccccc1)CC(=O)O
• InChI: InChI=1S/C10H11NO3/c1-11(7-9(12)13)10(14)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,13)
• InChIKey: PKCSYDDSNIJRIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-methyl-1-phenylformamido)acetic acid
• IUPAC Traditional name: (N-methyl-1-phenylformamido)acetic acid
• Synonyms: 2-[Benzoyl(methyl)amino]acetic acid; [benzoyl(methyl)amino]acetic acid

Database IDs

• CAS Number: 2568-34-5
• MDL Number: MFCD00144940
• PubChem SID: 162050653
• PubChem CID: 75728

CALCULATED PROPERTIES

• Acid pKa: 3.6996999
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0498834
• LogD (pH = 7.4): -2.556376
• Log P: 0.74922156
• Molar Refractivity: 51.0144 cm^3
• Polarizability: 19.234106 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.824

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%