N-(2-hydroxyethyl)-2-(phenylformamido)acetamide

• ChemBase ID: 40426
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: C(=O)(NCC(=O)NCCO)c1ccccc1
• Canonical SMILES: OCCNC(=O)CNC(=O)c1ccccc1
• InChI: InChI=1S/C11H14N2O3/c14-7-6-12-10(15)8-13-11(16)9-4-2-1-3-5-9/h1-5,14H,6-8H2,(H,12,15)(H,13,16)
• InChIKey: HXFPFDLQPJNRMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-2-(phenylformamido)acetamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-2-(phenylformamido)acetamide
• Synonyms: N-{2-[(2-Hydroxyethyl)amino]-2-oxoethyl}benzenecarboxamide

Database IDs

• CAS Number: 72085-01-9
• MDL Number: MFCD00140890
• PubChem SID: 162045189
• PubChem CID: 2763485

CALCULATED PROPERTIES

• Acid pKa: 14.654789
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.7478231
• LogD (pH = 7.4): -0.7478231
• Log P: -0.74782306
• Molar Refractivity: 59.1289 cm^3
• Polarizability: 22.39414 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128 °C; 126-128°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%