methyl 2-(phenylformamido)acetate

• ChemBase ID: 287079
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: O=C(OC)CNC(=O)c1ccccc1
• Canonical SMILES: COC(=O)CNC(=O)c1ccccc1
• InChI: InChI=1S/C10H11NO3/c1-14-9(12)7-11-10(13)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,13)
• InChIKey: XTKVNQKOTKPCKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(phenylformamido)acetate
• IUPAC Traditional name: methyl N-benzoylglycinate
• Synonyms: Methyl 2-benzamidoacetate

Database IDs

• CAS Number: 1205-08-9
• PubChem SID: 180672610
• PubChem CID: 14566

CALCULATED PROPERTIES

• Acid pKa: 14.93433
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.67143947
• LogD (pH = 7.4): 0.6714395
• Log P: 0.6714395
• Molar Refractivity: 50.8868 cm^3
• Polarizability: 19.478249 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%