2-ethyl-2-phenylpropanediamide hydrate

• ChemBase ID: 150132
• Molecular Formular: C11H16N2O3
• Molecular Mass: 224.25634
• Monoisotopic Mass: 224.11609238
• SMILES: CCC(c1ccccc1)(C(=O)N)C(=O)N.O
• Canonical SMILES: CCC(c1ccccc1)(C(=O)N)C(=O)N.O
• InChI: InChI=1S/C11H14N2O2.H2O/c1-2-11(9(12)14,10(13)15)8-6-4-3-5-7-8;/h3-7H,2H2,1H3,(H2,12,14)(H2,13,15);1H2
• InChIKey: FZSBWHZDTUPYRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-2-phenylpropanediamide hydrate
• IUPAC Traditional name: phenylethylmalonamide hydrate
• Synonyms: PEMA; 2-Ethyl-2-phenylmalonamide monohydrate; 2-乙基-2-苯基丙二酰胺 一水合物

Database IDs

• CAS Number: 80866-90-6
• MDL Number: MFCD00149557
• PubChem SID: 24851668; 162244294
• PubChem CID: 2724041

CALCULATED PROPERTIES

• Acid pKa: 15.733417
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.73237073
• LogD (pH = 7.4): 0.73237073
• Log P: 0.73237073
• Molar Refractivity: 56.4037 cm^3
• Polarizability: 21.953182 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 °C (dec.)(lit.)
• Flash Point: 113 °C; 235 °F

Safety Information

• German water hazard class: 3

Product Information

• Purity: 99%
• Linear Formula: C6H5C(C2H5)(CONH2)2·H2O

DETAILS

Sigma Aldrich - 195022

Packaging
1 g in glass bottle