2-hydroxyethyl [(4-methylphenyl)carbamoyl]formate

• ChemBase ID: 57791
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: C(=O)(C(=O)OCCO)Nc1ccc(cc1)C
• Canonical SMILES: OCCOC(=O)C(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C11H13NO4/c1-8-2-4-9(5-3-8)12-10(14)11(15)16-7-6-13/h2-5,13H,6-7H2,1H3,(H,12,14)
• InChIKey: KIZKNZFJTXPVKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxyethyl [(4-methylphenyl)carbamoyl]formate
• IUPAC Traditional name: 2-hydroxyethyl [(4-methylphenyl)carbamoyl]formate
• Synonyms: 2-Hydroxyethyl [(4-methylphenyl)amino](oxo)acetate

Database IDs

• MDL Number: MFCD13248720
• PubChem SID: 162062554
• PubChem CID: 44247281

CALCULATED PROPERTIES

• Acid pKa: 10.906452
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3730955
• LogD (pH = 7.4): 1.3729686
• Log P: 1.3730971
• Molar Refractivity: 58.8185 cm^3
• Polarizability: 22.092762 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false